----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 23:40:04]------------------------- Compiled with OpenMP support (max 32 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) Number of symmetry operations in supercell: 216 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.086052367185260 0.000000000000000 0.000000000000000 b -2.043026183592630 3.538625151175975 0.000000000000000 c 0.000000000000000 0.000000000000000 6.720137720000000 Atomic positions (fractional): *1 Zn 0.66666666666667 0.33333333333333 0.36574856427912 65.380 2 Zn 0.33333333333333 0.66666666666667 0.63425143572088 65.380 *3 As 0.66666666666667 0.33333333333333 0.75110624847676 74.922 4 As 0.33333333333333 0.66666666666667 0.24889375152324 74.922 *5 Yb 0.00000000000000 0.00000000000000 0.00000000000000 173.054 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.086052367185260 0.000000000000000 0.000000000000000 b -2.043026183592630 3.538625151175975 0.000000000000000 c 0.000000000000000 0.000000000000000 6.720137720000000 Atomic positions (fractional): *1 Zn 0.66666666666667 0.33333333333333 0.36574856427912 65.380 > 1 2 Zn 0.33333333333333 0.66666666666667 0.63425143572088 65.380 > 2 *3 As 0.66666666666667 0.33333333333333 0.75110624847676 74.922 > 3 4 As 0.33333333333333 0.66666666666667 0.24889375152324 74.922 > 4 *5 Yb 0.00000000000000 0.00000000000000 0.00000000000000 173.054 > 5 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.258157101555781 0.000000000000000 0.000000000000000 b -6.129078550777891 10.615875453527925 0.000000000000000 c 0.000000000000000 0.000000000000000 13.440275440000001 Atomic positions (fractional): *1 Zn 0.22222222222222 0.11111111111111 0.18287428213956 65.380 > 1 2 Zn 0.55555555555556 0.11111111111111 0.18287428213956 65.380 > 1 3 Zn 0.88888888888889 0.11111111111111 0.18287428213956 65.380 > 1 4 Zn 0.22222222222222 0.44444444444444 0.18287428213956 65.380 > 1 5 Zn 0.55555555555556 0.44444444444444 0.18287428213956 65.380 > 1 6 Zn 0.88888888888889 0.44444444444444 0.18287428213956 65.380 > 1 7 Zn 0.22222222222222 0.77777777777778 0.18287428213956 65.380 > 1 8 Zn 0.55555555555556 0.77777777777778 0.18287428213956 65.380 > 1 9 Zn 0.88888888888889 0.77777777777778 0.18287428213956 65.380 > 1 10 Zn 0.22222222222222 0.11111111111111 0.68287428213956 65.380 > 1 11 Zn 0.55555555555556 0.11111111111111 0.68287428213956 65.380 > 1 12 Zn 0.88888888888889 0.11111111111111 0.68287428213956 65.380 > 1 13 Zn 0.22222222222222 0.44444444444444 0.68287428213956 65.380 > 1 14 Zn 0.55555555555556 0.44444444444444 0.68287428213956 65.380 > 1 15 Zn 0.88888888888889 0.44444444444444 0.68287428213956 65.380 > 1 16 Zn 0.22222222222222 0.77777777777778 0.68287428213956 65.380 > 1 17 Zn 0.55555555555556 0.77777777777778 0.68287428213956 65.380 > 1 18 Zn 0.88888888888889 0.77777777777778 0.68287428213956 65.380 > 1 19 Zn 0.11111111111111 0.22222222222222 0.31712571786044 65.380 > 2 20 Zn 0.44444444444444 0.22222222222222 0.31712571786044 65.380 > 2 21 Zn 0.77777777777778 0.22222222222222 0.31712571786044 65.380 > 2 22 Zn 0.11111111111111 0.55555555555556 0.31712571786044 65.380 > 2 23 Zn 0.44444444444444 0.55555555555556 0.31712571786044 65.380 > 2 24 Zn 0.77777777777778 0.55555555555556 0.31712571786044 65.380 > 2 25 Zn 0.11111111111111 0.88888888888889 0.31712571786044 65.380 > 2 26 Zn 0.44444444444444 0.88888888888889 0.31712571786044 65.380 > 2 27 Zn 0.77777777777778 0.88888888888889 0.31712571786044 65.380 > 2 28 Zn 0.11111111111111 0.22222222222222 0.81712571786044 65.380 > 2 29 Zn 0.44444444444444 0.22222222222222 0.81712571786044 65.380 > 2 30 Zn 0.77777777777778 0.22222222222222 0.81712571786044 65.380 > 2 31 Zn 0.11111111111111 0.55555555555556 0.81712571786044 65.380 > 2 32 Zn 0.44444444444444 0.55555555555556 0.81712571786044 65.380 > 2 33 Zn 0.77777777777778 0.55555555555556 0.81712571786044 65.380 > 2 34 Zn 0.11111111111111 0.88888888888889 0.81712571786044 65.380 > 2 35 Zn 0.44444444444444 0.88888888888889 0.81712571786044 65.380 > 2 36 Zn 0.77777777777778 0.88888888888889 0.81712571786044 65.380 > 2 *37 As 0.22222222222222 0.11111111111111 0.37555312423838 74.922 > 3 38 As 0.55555555555556 0.11111111111111 0.37555312423838 74.922 > 3 39 As 0.88888888888889 0.11111111111111 0.37555312423838 74.922 > 3 40 As 0.22222222222222 0.44444444444444 0.37555312423838 74.922 > 3 41 As 0.55555555555556 0.44444444444444 0.37555312423838 74.922 > 3 42 As 0.88888888888889 0.44444444444444 0.37555312423838 74.922 > 3 43 As 0.22222222222222 0.77777777777778 0.37555312423838 74.922 > 3 44 As 0.55555555555556 0.77777777777778 0.37555312423838 74.922 > 3 45 As 0.88888888888889 0.77777777777778 0.37555312423838 74.922 > 3 46 As 0.22222222222222 0.11111111111111 0.87555312423838 74.922 > 3 47 As 0.55555555555556 0.11111111111111 0.87555312423838 74.922 > 3 48 As 0.88888888888889 0.11111111111111 0.87555312423838 74.922 > 3 49 As 0.22222222222222 0.44444444444444 0.87555312423838 74.922 > 3 50 As 0.55555555555556 0.44444444444444 0.87555312423838 74.922 > 3 51 As 0.88888888888889 0.44444444444444 0.87555312423838 74.922 > 3 52 As 0.22222222222222 0.77777777777778 0.87555312423838 74.922 > 3 53 As 0.55555555555556 0.77777777777778 0.87555312423838 74.922 > 3 54 As 0.88888888888889 0.77777777777778 0.87555312423838 74.922 > 3 55 As 0.11111111111111 0.22222222222222 0.12444687576162 74.922 > 4 56 As 0.44444444444444 0.22222222222222 0.12444687576162 74.922 > 4 57 As 0.77777777777778 0.22222222222222 0.12444687576162 74.922 > 4 58 As 0.11111111111111 0.55555555555556 0.12444687576162 74.922 > 4 59 As 0.44444444444444 0.55555555555556 0.12444687576162 74.922 > 4 60 As 0.77777777777778 0.55555555555556 0.12444687576162 74.922 > 4 61 As 0.11111111111111 0.88888888888889 0.12444687576162 74.922 > 4 62 As 0.44444444444444 0.88888888888889 0.12444687576162 74.922 > 4 63 As 0.77777777777778 0.88888888888889 0.12444687576162 74.922 > 4 64 As 0.11111111111111 0.22222222222222 0.62444687576162 74.922 > 4 65 As 0.44444444444444 0.22222222222222 0.62444687576162 74.922 > 4 66 As 0.77777777777778 0.22222222222222 0.62444687576162 74.922 > 4 67 As 0.11111111111111 0.55555555555556 0.62444687576162 74.922 > 4 68 As 0.44444444444444 0.55555555555556 0.62444687576162 74.922 > 4 69 As 0.77777777777778 0.55555555555556 0.62444687576162 74.922 > 4 70 As 0.11111111111111 0.88888888888889 0.62444687576162 74.922 > 4 71 As 0.44444444444444 0.88888888888889 0.62444687576162 74.922 > 4 72 As 0.77777777777778 0.88888888888889 0.62444687576162 74.922 > 4 *73 Yb 0.00000000000000 0.00000000000000 0.00000000000000 173.054 > 5 74 Yb 0.33333333333333 0.00000000000000 0.00000000000000 173.054 > 5 75 Yb 0.66666666666667 0.00000000000000 0.00000000000000 173.054 > 5 76 Yb 0.00000000000000 0.33333333333333 0.00000000000000 173.054 > 5 77 Yb 0.33333333333333 0.33333333333333 0.00000000000000 173.054 > 5 78 Yb 0.66666666666667 0.33333333333333 0.00000000000000 173.054 > 5 79 Yb 0.00000000000000 0.66666666666667 0.00000000000000 173.054 > 5 80 Yb 0.33333333333333 0.66666666666667 0.00000000000000 173.054 > 5 81 Yb 0.66666666666667 0.66666666666667 0.00000000000000 173.054 > 5 82 Yb 0.00000000000000 0.00000000000000 0.50000000000000 173.054 > 5 83 Yb 0.33333333333333 0.00000000000000 0.50000000000000 173.054 > 5 84 Yb 0.66666666666667 0.00000000000000 0.50000000000000 173.054 > 5 85 Yb 0.00000000000000 0.33333333333333 0.50000000000000 173.054 > 5 86 Yb 0.33333333333333 0.33333333333333 0.50000000000000 173.054 > 5 87 Yb 0.66666666666667 0.33333333333333 0.50000000000000 173.054 > 5 88 Yb 0.00000000000000 0.66666666666667 0.50000000000000 173.054 > 5 89 Yb 0.33333333333333 0.66666666666667 0.50000000000000 173.054 > 5 90 Yb 0.66666666666667 0.66666666666667 0.50000000000000 173.054 > 5 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 19.6451725 -0.0000000 0.0000000 -0.0000000 19.6451725 0.0000000 0.0000000 0.0000000 14.2093840 -------------------------- Born effective charges -------------------------- 1 Zn 2.1148825 -0.0000000 0.0000000 -0.0000000 2.1148825 0.0000000 0.0000000 0.0000000 1.7759411 2 Zn 2.1148825 -0.0000000 0.0000000 -0.0000000 2.1148825 0.0000000 0.0000000 0.0000000 1.7759411 3 As -3.4719222 0.0000000 0.0000000 0.0000000 -3.4719222 0.0000000 0.0000000 0.0000000 -3.3911672 4 As -3.4719222 0.0000000 0.0000000 0.0000000 -3.4719222 0.0000000 0.0000000 0.0000000 -3.3911672 5 Yb 2.7140795 -0.0000000 0.0000000 -0.0000000 2.7140795 0.0000000 0.0000000 0.0000000 3.2304522 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 270/270 Permutation basis: 2400/2400 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 224 Number of blocks in projector: 172 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 102 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 66 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 56 Use standard eigh solver. Tree of FC basis block matrices: - (224, 218), data: False |-- (56, 53), data: True |-- (66, 66), data: True |-- (102, 99), data: True ----- Solver_atoms: 1 -- 90 / 90 Time (Solver_compr_matrix_reshape): 0.007 Solver_block: 80 / 80 - Time: 0.084 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.092 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 270/270 Permutation basis: 2400/2400 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 224 Number of blocks in projector: 172 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 102 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 66 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 56 Use standard eigh solver. Tree of FC basis block matrices: - (224, 218), data: False |-- (56, 53), data: True |-- (66, 66), data: True |-- (102, 99), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 23:40:08]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:40:09]------------------------- Compiled with OpenMP support (max 32 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.086052367185260 0.000000000000000 0.000000000000000 b -2.043026183592630 3.538625151175975 0.000000000000000 c 0.000000000000000 0.000000000000000 6.720137720000000 Atomic positions (fractional): 1 Zn 0.66666666666667 0.33333333333333 0.36574856427912 65.380 2 Zn 0.33333333333333 0.66666666666667 0.63425143572088 65.380 3 As 0.66666666666667 0.33333333333333 0.75110624847676 74.922 4 As 0.33333333333333 0.66666666666667 0.24889375152324 74.922 5 Yb 0.00000000000000 0.00000000000000 0.00000000000000 173.054 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.258157101555781 0.000000000000000 0.000000000000000 b -6.129078550777891 10.615875453527925 0.000000000000000 c 0.000000000000000 0.000000000000000 13.440275440000001 Atomic positions (fractional): 1 Zn 0.22222222222222 0.11111111111111 0.18287428213956 65.380 > 1 2 Zn 0.55555555555556 0.11111111111111 0.18287428213956 65.380 > 1 3 Zn 0.88888888888889 0.11111111111111 0.18287428213956 65.380 > 1 4 Zn 0.22222222222222 0.44444444444444 0.18287428213956 65.380 > 1 5 Zn 0.55555555555556 0.44444444444444 0.18287428213956 65.380 > 1 6 Zn 0.88888888888889 0.44444444444444 0.18287428213956 65.380 > 1 7 Zn 0.22222222222222 0.77777777777778 0.18287428213956 65.380 > 1 8 Zn 0.55555555555556 0.77777777777778 0.18287428213956 65.380 > 1 9 Zn 0.88888888888889 0.77777777777778 0.18287428213956 65.380 > 1 10 Zn 0.22222222222222 0.11111111111111 0.68287428213956 65.380 > 1 11 Zn 0.55555555555556 0.11111111111111 0.68287428213956 65.380 > 1 12 Zn 0.88888888888889 0.11111111111111 0.68287428213956 65.380 > 1 13 Zn 0.22222222222222 0.44444444444444 0.68287428213956 65.380 > 1 14 Zn 0.55555555555556 0.44444444444444 0.68287428213956 65.380 > 1 15 Zn 0.88888888888889 0.44444444444444 0.68287428213956 65.380 > 1 16 Zn 0.22222222222222 0.77777777777778 0.68287428213956 65.380 > 1 17 Zn 0.55555555555556 0.77777777777778 0.68287428213956 65.380 > 1 18 Zn 0.88888888888889 0.77777777777778 0.68287428213956 65.380 > 1 19 Zn 0.11111111111111 0.22222222222222 0.31712571786044 65.380 > 19 20 Zn 0.44444444444444 0.22222222222222 0.31712571786044 65.380 > 19 21 Zn 0.77777777777778 0.22222222222222 0.31712571786044 65.380 > 19 22 Zn 0.11111111111111 0.55555555555556 0.31712571786044 65.380 > 19 23 Zn 0.44444444444444 0.55555555555556 0.31712571786044 65.380 > 19 24 Zn 0.77777777777778 0.55555555555556 0.31712571786044 65.380 > 19 25 Zn 0.11111111111111 0.88888888888889 0.31712571786044 65.380 > 19 26 Zn 0.44444444444444 0.88888888888889 0.31712571786044 65.380 > 19 27 Zn 0.77777777777778 0.88888888888889 0.31712571786044 65.380 > 19 28 Zn 0.11111111111111 0.22222222222222 0.81712571786044 65.380 > 19 29 Zn 0.44444444444444 0.22222222222222 0.81712571786044 65.380 > 19 30 Zn 0.77777777777778 0.22222222222222 0.81712571786044 65.380 > 19 31 Zn 0.11111111111111 0.55555555555556 0.81712571786044 65.380 > 19 32 Zn 0.44444444444444 0.55555555555556 0.81712571786044 65.380 > 19 33 Zn 0.77777777777778 0.55555555555556 0.81712571786044 65.380 > 19 34 Zn 0.11111111111111 0.88888888888889 0.81712571786044 65.380 > 19 35 Zn 0.44444444444444 0.88888888888889 0.81712571786044 65.380 > 19 36 Zn 0.77777777777778 0.88888888888889 0.81712571786044 65.380 > 19 37 As 0.22222222222222 0.11111111111111 0.37555312423838 74.922 > 37 38 As 0.55555555555556 0.11111111111111 0.37555312423838 74.922 > 37 39 As 0.88888888888889 0.11111111111111 0.37555312423838 74.922 > 37 40 As 0.22222222222222 0.44444444444444 0.37555312423838 74.922 > 37 41 As 0.55555555555556 0.44444444444444 0.37555312423838 74.922 > 37 42 As 0.88888888888889 0.44444444444444 0.37555312423838 74.922 > 37 43 As 0.22222222222222 0.77777777777778 0.37555312423838 74.922 > 37 44 As 0.55555555555556 0.77777777777778 0.37555312423838 74.922 > 37 45 As 0.88888888888889 0.77777777777778 0.37555312423838 74.922 > 37 46 As 0.22222222222222 0.11111111111111 0.87555312423838 74.922 > 37 47 As 0.55555555555556 0.11111111111111 0.87555312423838 74.922 > 37 48 As 0.88888888888889 0.11111111111111 0.87555312423838 74.922 > 37 49 As 0.22222222222222 0.44444444444444 0.87555312423838 74.922 > 37 50 As 0.55555555555556 0.44444444444444 0.87555312423838 74.922 > 37 51 As 0.88888888888889 0.44444444444444 0.87555312423838 74.922 > 37 52 As 0.22222222222222 0.77777777777778 0.87555312423838 74.922 > 37 53 As 0.55555555555556 0.77777777777778 0.87555312423838 74.922 > 37 54 As 0.88888888888889 0.77777777777778 0.87555312423838 74.922 > 37 55 As 0.11111111111111 0.22222222222222 0.12444687576162 74.922 > 55 56 As 0.44444444444444 0.22222222222222 0.12444687576162 74.922 > 55 57 As 0.77777777777778 0.22222222222222 0.12444687576162 74.922 > 55 58 As 0.11111111111111 0.55555555555556 0.12444687576162 74.922 > 55 59 As 0.44444444444444 0.55555555555556 0.12444687576162 74.922 > 55 60 As 0.77777777777778 0.55555555555556 0.12444687576162 74.922 > 55 61 As 0.11111111111111 0.88888888888889 0.12444687576162 74.922 > 55 62 As 0.44444444444444 0.88888888888889 0.12444687576162 74.922 > 55 63 As 0.77777777777778 0.88888888888889 0.12444687576162 74.922 > 55 64 As 0.11111111111111 0.22222222222222 0.62444687576162 74.922 > 55 65 As 0.44444444444444 0.22222222222222 0.62444687576162 74.922 > 55 66 As 0.77777777777778 0.22222222222222 0.62444687576162 74.922 > 55 67 As 0.11111111111111 0.55555555555556 0.62444687576162 74.922 > 55 68 As 0.44444444444444 0.55555555555556 0.62444687576162 74.922 > 55 69 As 0.77777777777778 0.55555555555556 0.62444687576162 74.922 > 55 70 As 0.11111111111111 0.88888888888889 0.62444687576162 74.922 > 55 71 As 0.44444444444444 0.88888888888889 0.62444687576162 74.922 > 55 72 As 0.77777777777778 0.88888888888889 0.62444687576162 74.922 > 55 73 Yb 0.00000000000000 0.00000000000000 0.00000000000000 173.054 > 73 74 Yb 0.33333333333333 0.00000000000000 0.00000000000000 173.054 > 73 75 Yb 0.66666666666667 0.00000000000000 0.00000000000000 173.054 > 73 76 Yb 0.00000000000000 0.33333333333333 0.00000000000000 173.054 > 73 77 Yb 0.33333333333333 0.33333333333333 0.00000000000000 173.054 > 73 78 Yb 0.66666666666667 0.33333333333333 0.00000000000000 173.054 > 73 79 Yb 0.00000000000000 0.66666666666667 0.00000000000000 173.054 > 73 80 Yb 0.33333333333333 0.66666666666667 0.00000000000000 173.054 > 73 81 Yb 0.66666666666667 0.66666666666667 0.00000000000000 173.054 > 73 82 Yb 0.00000000000000 0.00000000000000 0.50000000000000 173.054 > 73 83 Yb 0.33333333333333 0.00000000000000 0.50000000000000 173.054 > 73 84 Yb 0.66666666666667 0.00000000000000 0.50000000000000 173.054 > 73 85 Yb 0.00000000000000 0.33333333333333 0.50000000000000 173.054 > 73 86 Yb 0.33333333333333 0.33333333333333 0.50000000000000 173.054 > 73 87 Yb 0.66666666666667 0.33333333333333 0.50000000000000 173.054 > 73 88 Yb 0.00000000000000 0.66666666666667 0.50000000000000 173.054 > 73 89 Yb 0.33333333333333 0.66666666666667 0.50000000000000 173.054 > 73 90 Yb 0.66666666666667 0.66666666666667 0.50000000000000 173.054 > 73 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 19.6451725 -0.0000000 0.0000000 -0.0000000 19.6451725 0.0000000 0.0000000 0.0000000 14.2093840 -------------------------- Born effective charges -------------------------- 1 Zn 2.1148825 -0.0000000 0.0000000 -0.0000000 2.1148825 0.0000000 0.0000000 0.0000000 1.7759411 2 Zn 2.1148825 -0.0000000 0.0000000 -0.0000000 2.1148825 0.0000000 0.0000000 0.0000000 1.7759411 3 As -3.4719222 0.0000000 0.0000000 0.0000000 -3.4719222 0.0000000 0.0000000 0.0000000 -3.3911672 4 As -3.4719222 0.0000000 0.0000000 0.0000000 -3.4719222 0.0000000 0.0000000 0.0000000 -3.3911672 5 Yb 2.7140795 -0.0000000 0.0000000 -0.0000000 2.7140795 0.0000000 0.0000000 0.0000000 3.2304522 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (yzy) -0.00000000 (yzy) -0.00000000 (yyz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:40:13]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:40:14]------------------------- Compiled with OpenMP support (max 32 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.086052367185260 0.000000000000000 0.000000000000000 b -2.043026183592630 3.538625151175975 0.000000000000000 c 0.000000000000000 0.000000000000000 6.720137720000000 Atomic positions (fractional): 1 Zn 0.66666666666667 0.33333333333333 0.36574856427912 65.380 2 Zn 0.33333333333333 0.66666666666667 0.63425143572088 65.380 3 As 0.66666666666667 0.33333333333333 0.75110624847676 74.922 4 As 0.33333333333333 0.66666666666667 0.24889375152324 74.922 5 Yb 0.00000000000000 0.00000000000000 0.00000000000000 173.054 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.258157101555781 0.000000000000000 0.000000000000000 b -6.129078550777891 10.615875453527925 0.000000000000000 c 0.000000000000000 0.000000000000000 13.440275440000001 Atomic positions (fractional): 1 Zn 0.22222222222222 0.11111111111111 0.18287428213956 65.380 > 1 2 Zn 0.55555555555556 0.11111111111111 0.18287428213956 65.380 > 1 3 Zn 0.88888888888889 0.11111111111111 0.18287428213956 65.380 > 1 4 Zn 0.22222222222222 0.44444444444444 0.18287428213956 65.380 > 1 5 Zn 0.55555555555556 0.44444444444444 0.18287428213956 65.380 > 1 6 Zn 0.88888888888889 0.44444444444444 0.18287428213956 65.380 > 1 7 Zn 0.22222222222222 0.77777777777778 0.18287428213956 65.380 > 1 8 Zn 0.55555555555556 0.77777777777778 0.18287428213956 65.380 > 1 9 Zn 0.88888888888889 0.77777777777778 0.18287428213956 65.380 > 1 10 Zn 0.22222222222222 0.11111111111111 0.68287428213956 65.380 > 1 11 Zn 0.55555555555556 0.11111111111111 0.68287428213956 65.380 > 1 12 Zn 0.88888888888889 0.11111111111111 0.68287428213956 65.380 > 1 13 Zn 0.22222222222222 0.44444444444444 0.68287428213956 65.380 > 1 14 Zn 0.55555555555556 0.44444444444444 0.68287428213956 65.380 > 1 15 Zn 0.88888888888889 0.44444444444444 0.68287428213956 65.380 > 1 16 Zn 0.22222222222222 0.77777777777778 0.68287428213956 65.380 > 1 17 Zn 0.55555555555556 0.77777777777778 0.68287428213956 65.380 > 1 18 Zn 0.88888888888889 0.77777777777778 0.68287428213956 65.380 > 1 19 Zn 0.11111111111111 0.22222222222222 0.31712571786044 65.380 > 19 20 Zn 0.44444444444444 0.22222222222222 0.31712571786044 65.380 > 19 21 Zn 0.77777777777778 0.22222222222222 0.31712571786044 65.380 > 19 22 Zn 0.11111111111111 0.55555555555556 0.31712571786044 65.380 > 19 23 Zn 0.44444444444444 0.55555555555556 0.31712571786044 65.380 > 19 24 Zn 0.77777777777778 0.55555555555556 0.31712571786044 65.380 > 19 25 Zn 0.11111111111111 0.88888888888889 0.31712571786044 65.380 > 19 26 Zn 0.44444444444444 0.88888888888889 0.31712571786044 65.380 > 19 27 Zn 0.77777777777778 0.88888888888889 0.31712571786044 65.380 > 19 28 Zn 0.11111111111111 0.22222222222222 0.81712571786044 65.380 > 19 29 Zn 0.44444444444444 0.22222222222222 0.81712571786044 65.380 > 19 30 Zn 0.77777777777778 0.22222222222222 0.81712571786044 65.380 > 19 31 Zn 0.11111111111111 0.55555555555556 0.81712571786044 65.380 > 19 32 Zn 0.44444444444444 0.55555555555556 0.81712571786044 65.380 > 19 33 Zn 0.77777777777778 0.55555555555556 0.81712571786044 65.380 > 19 34 Zn 0.11111111111111 0.88888888888889 0.81712571786044 65.380 > 19 35 Zn 0.44444444444444 0.88888888888889 0.81712571786044 65.380 > 19 36 Zn 0.77777777777778 0.88888888888889 0.81712571786044 65.380 > 19 37 As 0.22222222222222 0.11111111111111 0.37555312423838 74.922 > 37 38 As 0.55555555555556 0.11111111111111 0.37555312423838 74.922 > 37 39 As 0.88888888888889 0.11111111111111 0.37555312423838 74.922 > 37 40 As 0.22222222222222 0.44444444444444 0.37555312423838 74.922 > 37 41 As 0.55555555555556 0.44444444444444 0.37555312423838 74.922 > 37 42 As 0.88888888888889 0.44444444444444 0.37555312423838 74.922 > 37 43 As 0.22222222222222 0.77777777777778 0.37555312423838 74.922 > 37 44 As 0.55555555555556 0.77777777777778 0.37555312423838 74.922 > 37 45 As 0.88888888888889 0.77777777777778 0.37555312423838 74.922 > 37 46 As 0.22222222222222 0.11111111111111 0.87555312423838 74.922 > 37 47 As 0.55555555555556 0.11111111111111 0.87555312423838 74.922 > 37 48 As 0.88888888888889 0.11111111111111 0.87555312423838 74.922 > 37 49 As 0.22222222222222 0.44444444444444 0.87555312423838 74.922 > 37 50 As 0.55555555555556 0.44444444444444 0.87555312423838 74.922 > 37 51 As 0.88888888888889 0.44444444444444 0.87555312423838 74.922 > 37 52 As 0.22222222222222 0.77777777777778 0.87555312423838 74.922 > 37 53 As 0.55555555555556 0.77777777777778 0.87555312423838 74.922 > 37 54 As 0.88888888888889 0.77777777777778 0.87555312423838 74.922 > 37 55 As 0.11111111111111 0.22222222222222 0.12444687576162 74.922 > 55 56 As 0.44444444444444 0.22222222222222 0.12444687576162 74.922 > 55 57 As 0.77777777777778 0.22222222222222 0.12444687576162 74.922 > 55 58 As 0.11111111111111 0.55555555555556 0.12444687576162 74.922 > 55 59 As 0.44444444444444 0.55555555555556 0.12444687576162 74.922 > 55 60 As 0.77777777777778 0.55555555555556 0.12444687576162 74.922 > 55 61 As 0.11111111111111 0.88888888888889 0.12444687576162 74.922 > 55 62 As 0.44444444444444 0.88888888888889 0.12444687576162 74.922 > 55 63 As 0.77777777777778 0.88888888888889 0.12444687576162 74.922 > 55 64 As 0.11111111111111 0.22222222222222 0.62444687576162 74.922 > 55 65 As 0.44444444444444 0.22222222222222 0.62444687576162 74.922 > 55 66 As 0.77777777777778 0.22222222222222 0.62444687576162 74.922 > 55 67 As 0.11111111111111 0.55555555555556 0.62444687576162 74.922 > 55 68 As 0.44444444444444 0.55555555555556 0.62444687576162 74.922 > 55 69 As 0.77777777777778 0.55555555555556 0.62444687576162 74.922 > 55 70 As 0.11111111111111 0.88888888888889 0.62444687576162 74.922 > 55 71 As 0.44444444444444 0.88888888888889 0.62444687576162 74.922 > 55 72 As 0.77777777777778 0.88888888888889 0.62444687576162 74.922 > 55 73 Yb 0.00000000000000 0.00000000000000 0.00000000000000 173.054 > 73 74 Yb 0.33333333333333 0.00000000000000 0.00000000000000 173.054 > 73 75 Yb 0.66666666666667 0.00000000000000 0.00000000000000 173.054 > 73 76 Yb 0.00000000000000 0.33333333333333 0.00000000000000 173.054 > 73 77 Yb 0.33333333333333 0.33333333333333 0.00000000000000 173.054 > 73 78 Yb 0.66666666666667 0.33333333333333 0.00000000000000 173.054 > 73 79 Yb 0.00000000000000 0.66666666666667 0.00000000000000 173.054 > 73 80 Yb 0.33333333333333 0.66666666666667 0.00000000000000 173.054 > 73 81 Yb 0.66666666666667 0.66666666666667 0.00000000000000 173.054 > 73 82 Yb 0.00000000000000 0.00000000000000 0.50000000000000 173.054 > 73 83 Yb 0.33333333333333 0.00000000000000 0.50000000000000 173.054 > 73 84 Yb 0.66666666666667 0.00000000000000 0.50000000000000 173.054 > 73 85 Yb 0.00000000000000 0.33333333333333 0.50000000000000 173.054 > 73 86 Yb 0.33333333333333 0.33333333333333 0.50000000000000 173.054 > 73 87 Yb 0.66666666666667 0.33333333333333 0.50000000000000 173.054 > 73 88 Yb 0.00000000000000 0.66666666666667 0.50000000000000 173.054 > 73 89 Yb 0.33333333333333 0.66666666666667 0.50000000000000 173.054 > 73 90 Yb 0.66666666666667 0.66666666666667 0.50000000000000 173.054 > 73 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 19.6451725 -0.0000000 0.0000000 -0.0000000 19.6451725 0.0000000 0.0000000 0.0000000 14.2093840 -------------------------- Born effective charges -------------------------- 1 Zn 2.1148825 -0.0000000 0.0000000 -0.0000000 2.1148825 0.0000000 0.0000000 0.0000000 1.7759411 2 Zn 2.1148825 -0.0000000 0.0000000 -0.0000000 2.1148825 0.0000000 0.0000000 0.0000000 1.7759411 3 As -3.4719222 0.0000000 0.0000000 0.0000000 -3.4719222 0.0000000 0.0000000 0.0000000 -3.3911672 4 As -3.4719222 0.0000000 0.0000000 0.0000000 -3.4719222 0.0000000 0.0000000 0.0000000 -3.3911672 5 Yb 2.7140795 -0.0000000 0.0000000 -0.0000000 2.7140795 0.0000000 0.0000000 0.0000000 3.2304522 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (yzy) -0.00000000 (yzy) -0.00000000 (yyz) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 14 14 7 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.90, Number of G-points: 313, Lambda: 0.40 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/144) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 0.00e+00 0.00e+00 8.55e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 2.127 ( 0.000 0.000 0.000) 0.000 2.127 ( 0.000 0.000 0.000) 0.000 2.865 ( 0.000 0.000 0.000) 0.000 2.865 ( 0.000 0.000 0.000) 0.000 3.610 ( 0.000 0.000 0.000) 0.000 3.836 ( 0.000 0.000 0.000) 0.000 5.332 ( 0.000 0.000 0.000) 0.000 5.673 ( 0.000 0.000 0.000) 0.000 6.121 ( 0.000 0.000 0.000) 0.000 6.121 ( 0.000 0.000 0.000) 0.000 6.432 ( 0.000 0.000 0.000) 0.000 6.432 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/144) ======================= q-point: ( 0.07 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 0.00e+00 0.00e+00 8.55e-05 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.423 ( 17.917 10.344 4.383) 21.148 0.433 ( 18.813 10.862 3.334) 21.978 0.837 ( 35.397 20.436 -3.489) 41.021 2.155 ( 2.369 1.368 -1.580) 3.159 2.265 ( 10.884 6.284 1.297) 12.634 2.863 ( -0.240 -0.138 0.166) 0.323 2.942 ( 0.751 0.434 -1.209) 1.488 3.589 ( -1.741 -1.005 -0.309) 2.034 3.819 ( -1.416 -0.818 -0.002) 1.635 5.305 ( -2.099 -1.212 -0.193) 2.432 5.661 ( -1.026 -0.592 -0.045) 1.185 6.126 ( 0.397 0.229 -0.080) 0.466 6.426 ( -0.473 -0.273 0.244) 0.599 6.454 ( 1.776 1.026 0.202) 2.061 6.973 ( -0.402 -0.232 0.457) 0.651 ======================= Grid point 2 (3/144) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 0.00e+00 0.00e+00 8.55e-05 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.829 ( 16.836 9.720 4.527) 19.961 0.873 ( 18.736 10.817 4.630) 22.125 1.632 ( 32.228 18.607 -2.952) 37.331 2.235 ( 4.384 2.531 -2.709) 5.742 2.564 ( 12.908 7.453 2.749) 15.157 2.855 ( -0.337 -0.195 0.458) 0.601 2.964 ( 1.243 0.718 -2.891) 3.228 3.537 ( -2.273 -1.312 -0.996) 2.807 3.778 ( -1.825 -1.054 -0.050) 2.108 5.255 ( -1.569 -0.906 0.249) 1.829 5.629 ( -1.560 -0.900 -0.214) 1.814 6.138 ( 0.597 0.345 -0.062) 0.693 6.410 ( -0.902 -0.521 0.214) 1.064 6.504 ( 2.262 1.306 0.050) 2.613 6.957 ( -1.073 -0.620 0.801) 1.476 ======================= Grid point 3 (4/144) ======================= q-point: ( 0.21 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 0.00e+00 0.00e+00 8.55e-05 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.200 ( 14.832 8.564 4.995) 17.840 1.296 ( 17.324 10.002 6.238) 20.955 2.274 ( 19.611 11.322 0.299) 22.647 2.349 ( 5.065 2.924 -3.887) 7.022 2.803 ( 8.606 4.969 1.970) 10.131 2.852 ( 0.240 0.139 1.275) 1.305 3.007 ( 2.078 1.200 -5.361) 5.874 3.521 ( 1.819 1.050 -1.643) 2.667 3.751 ( 0.044 0.025 -0.140) 0.149 5.260 ( 2.485 1.435 1.060) 3.059 5.594 ( -1.331 -0.768 -0.297) 1.565 6.150 ( 0.399 0.231 0.199) 0.502 6.386 ( -1.057 -0.610 -0.270) 1.250 6.547 ( 1.184 0.684 -0.389) 1.421 6.919 ( -2.258 -1.303 0.980) 2.785 ======================= Grid point 4 (5/144) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 0.00e+00 0.00e+00 8.55e-05 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.515 ( 12.037 6.950 5.831) 15.073 1.672 ( 14.774 8.530 8.053) 18.864 2.430 ( -3.010 -1.738 7.714) 8.461 2.447 ( 2.762 1.595 -5.918) 6.723 2.880 ( 2.507 1.448 2.822) 4.043 2.925 ( -2.637 -1.523 -11.995) 12.376 3.149 ( 11.280 6.513 0.248) 13.027 3.616 ( 5.079 2.932 -1.803) 6.136 3.826 ( 7.861 4.538 -0.021) 9.077 5.384 ( 8.084 4.667 1.608) 9.472 5.576 ( -0.014 -0.008 -0.216) 0.217 6.155 ( 0.023 0.014 0.701) 0.702 6.363 ( -0.932 -0.538 -1.068) 1.516 6.551 ( -1.013 -0.585 -0.891) 1.471 6.846 ( -4.108 -2.372 1.034) 4.855 ======================= Grid point 5 (6/144) ======================= q-point: ( 0.36 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 0.00e+00 0.00e+00 8.55e-05 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.759 ( 8.915 5.147 6.473) 12.160 1.977 ( 11.273 6.508 9.587) 16.166 2.297 ( -6.714 -3.876 8.112) 11.221 2.466 ( -0.955 -0.551 -7.050) 7.136 2.811 ( -5.744 -3.316 -12.499) 14.149 2.968 ( 4.548 2.626 3.180) 6.140 3.305 ( 2.283 1.318 -0.598) 2.703 3.711 ( 2.758 1.592 -2.218) 3.881 4.115 ( 14.521 8.383 0.241) 16.769 5.590 ( 4.776 2.757 1.964) 5.854 5.633 ( 9.466 5.465 -0.545) 10.944 6.155 ( 0.038 0.022 1.088) 1.089 6.342 ( -0.887 -0.512 -1.598) 1.898 6.497 ( -3.499 -2.020 -1.207) 4.217 6.724 ( -6.421 -3.707 0.997) 7.481 ======================= Grid point 6 (7/144) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 0.00e+00 0.00e+00 8.55e-05 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.927 ( 5.383 3.108 5.334) 8.191 2.162 ( -4.165 -2.405 5.544) 7.339 2.190 ( 6.615 3.819 8.108) 11.139 2.423 ( -2.198 -1.269 -5.560) 6.112 2.688 ( -4.396 -2.538 -9.922) 11.145 3.065 ( 3.294 1.902 1.847) 4.228 3.317 ( -0.345 -0.199 -0.521) 0.655 3.749 ( 0.768 0.443 -1.586) 1.817 4.399 ( 8.639 4.988 0.332) 9.981 5.695 ( 5.083 2.935 0.724) 5.914 5.895 ( 10.644 6.146 -0.010) 12.291 6.158 ( 0.259 0.150 0.939) 0.986 6.322 ( -0.752 -0.434 -1.306) 1.568 6.400 ( -4.250 -2.454 -0.818) 4.975 6.552 ( -7.950 -4.590 0.657) 9.204 ======================= Grid point 7 (8/144) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 0.00e+00 0.00e+00 8.55e-05 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.995 ( 0.000 0.000 0.000) 0.000 2.111 ( 0.000 0.000 -0.000) 0.000 2.273 ( 0.000 0.000 0.000) 0.000 2.391 ( 0.000 0.000 0.000) 0.000 2.630 ( -0.000 -0.000 -0.000) 0.000 3.105 ( 0.000 0.000 -0.000) 0.000 3.311 ( 0.000 0.000 0.000) 0.000 3.757 ( 0.000 0.000 -0.000) 0.000 4.499 ( 0.000 0.000 -0.000) 0.000 5.773 ( 0.000 0.000 -0.000) 0.000 6.047 ( 0.000 0.000 0.000) 0.000 6.163 ( 0.000 0.000 0.000) 0.000 6.312 ( 0.000 0.000 0.000) 0.000 6.353 ( -0.000 -0.000 -0.000) 0.000 6.414 ( 0.000 0.000 -0.000) 0.000 ======================= Grid point 16 (9/144) ======================= q-point: ( 0.07 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 0.00e+00 0.00e+00 8.55e-05 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.666 ( 9.257 16.033 0.000) 18.514 0.829 ( 12.279 21.267 0.000) 24.557 1.407 ( 18.350 31.783 0.000) 36.700 2.238 ( 3.700 6.409 0.000) 7.400 2.459 ( 6.855 11.873 0.000) 13.710 2.861 ( 0.136 0.235 0.000) 0.272 2.952 ( 0.263 0.456 0.000) 0.526 3.552 ( -1.426 -2.470 0.000) 2.852 3.790 ( -1.084 -1.878 0.000) 2.169 5.266 ( -1.201 -2.080 0.000) 2.402 5.639 ( -0.869 -1.505 0.000) 1.737 6.138 ( 0.546 0.945 0.000) 1.092 6.416 ( -0.330 -0.571 0.000) 0.659 6.490 ( 1.202 2.082 0.000) 2.404 6.960 ( -0.646 -1.119 0.000) 1.292 ======================= Grid point 17 (10/144) ======================= q-point: ( 0.14 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 0.00e+00 0.00e+00 8.55e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.012 ( 13.535 11.398 2.611) 17.886 1.250 ( 10.936 21.254 3.285) 24.127 2.006 ( 19.555 15.446 -1.483) 24.963 2.412 ( 3.353 15.654 -1.998) 16.134 2.671 ( 8.190 1.654 2.090) 8.613 2.884 ( 0.023 3.694 1.604) 4.027 2.968 ( 2.275 -0.326 -3.437) 4.134 3.510 ( -0.338 -0.870 -0.813) 1.237 3.755 ( -0.806 -1.014 -0.063) 1.297 5.245 ( 0.492 0.431 0.417) 0.776 5.605 ( -1.163 -1.476 -0.158) 1.886 6.159 ( 0.181 1.578 0.012) 1.589 6.404 ( -0.785 0.060 -0.006) 0.788 6.528 ( 1.332 0.733 -0.110) 1.525 6.927 ( -1.194 -2.398 0.506) 2.727 ======================= Grid point 18 (11/144) ======================= q-point: ( 0.21 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 0.00e+00 0.00e+00 8.55e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.350 ( 13.357 8.423 4.353) 16.381 1.628 ( 8.588 19.393 5.568) 21.928 2.332 ( 8.930 2.066 -1.243) 9.250 2.530 ( -4.239 4.050 1.819) 6.138 2.845 ( 4.840 2.659 -0.889) 5.594 2.942 ( 1.780 4.222 -4.039) 6.108 3.040 ( 7.384 5.061 -0.919) 8.999 3.555 ( 4.442 2.288 -1.168) 5.131 3.768 ( 2.999 2.112 -0.143) 3.671 5.312 ( 4.946 3.919 1.073) 6.401 5.575 ( -0.549 -1.097 -0.182) 1.240 6.173 ( -0.605 1.888 0.326) 2.009 6.389 ( -1.475 0.897 -0.543) 1.810 6.543 ( 0.513 -1.248 -0.483) 1.433 6.867 ( -2.142 -3.824 0.755) 4.447 ======================= Grid point 19 (12/144) ======================= q-point: ( 0.29 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 0.00e+00 0.00e+00 8.55e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.639 ( 11.014 6.419 5.875) 14.036 1.934 ( 6.153 15.135 6.985) 17.769 2.363 ( -4.574 -3.806 7.864) 9.862 2.484 ( -0.836 0.857 -6.589) 6.697 2.889 ( -3.883 -0.122 -10.754) 11.434 2.937 ( 2.022 3.399 3.232) 5.107 3.264 ( 5.390 4.195 -0.626) 6.858 3.666 ( 4.540 2.069 -1.574) 5.232 3.952 ( 12.299 7.509 -0.009) 14.410 5.492 ( 9.343 5.803 1.636) 11.119 5.575 ( 1.760 0.002 -0.349) 1.794 6.176 ( -1.162 1.866 0.796) 2.338 6.367 ( -2.010 0.620 -1.344) 2.496 6.517 ( -1.256 -2.521 -0.714) 2.906 6.772 ( -3.856 -4.639 0.786) 6.083 ======================= Grid point 20 (13/144) ======================= q-point: ( 0.36 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 0.00e+00 0.00e+00 8.55e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.861 ( 7.665 5.133 6.763) 11.439 2.133 ( 3.423 6.440 4.327) 8.480 2.221 ( -5.618 -3.120 7.510) 9.884 2.480 ( -1.436 3.090 -4.233) 5.434 2.785 ( -6.960 1.136 -10.859) 12.948 3.043 ( 3.299 4.902 2.769) 6.526 3.317 ( 0.151 -0.103 -0.773) 0.794 3.739 ( 1.838 1.501 -1.604) 2.864 4.257 ( 12.547 4.974 0.148) 13.498 5.628 ( 4.735 1.516 0.810) 5.038 5.750 ( 11.718 5.220 0.265) 12.831 6.172 ( -1.025 1.166 1.037) 1.867 6.321 ( -2.406 -2.593 -1.987) 4.057 6.455 ( -3.120 -1.772 -0.145) 3.591 6.643 ( -6.015 -2.978 0.416) 6.725 ======================= Grid point 21 (14/144) ======================= q-point: ( 0.43 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 0.00e+00 0.00e+00 8.55e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.005 ( 2.667 4.409 4.602) 6.908 2.125 ( -2.051 -1.282 2.341) 3.366 2.184 ( 1.575 -3.706 -0.909) 4.128 2.516 ( -2.620 9.661 2.643) 10.353 2.688 ( -5.549 2.376 -7.010) 9.251 3.123 ( 0.296 3.855 0.999) 3.993 3.307 ( -0.097 -0.820 -0.421) 0.927 3.767 ( -0.168 1.487 -0.684) 1.645 4.441 ( 5.834 -0.917 0.138) 5.907 5.736 ( 4.451 1.066 0.429) 4.597 5.980 ( 8.463 2.193 -0.171) 8.744 6.161 ( -0.162 -0.906 1.052) 1.398 6.238 ( -0.906 -6.389 -1.701) 6.673 6.380 ( -3.165 -1.102 0.695) 3.423 6.535 ( -5.941 4.144 -0.235) 7.247 ======================= Grid point 31 (15/144) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 0.00e+00 0.00e+00 8.55e-05 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.270 ( 7.834 13.568 0.000) 15.667 1.672 ( 11.354 19.665 0.000) 22.708 2.243 ( 5.217 9.037 0.000) 10.435 2.617 ( -2.274 -3.938 0.000) 4.547 2.788 ( 7.766 13.451 0.000) 15.531 2.964 ( 1.149 1.990 0.000) 2.298 2.988 ( 3.724 6.450 0.000) 7.448 3.525 ( 1.547 2.679 0.000) 3.093 3.754 ( 0.927 1.605 0.000) 1.853 5.289 ( 2.422 4.195 0.000) 4.844 5.574 ( -0.837 -1.449 0.000) 1.674 6.193 ( 0.913 1.582 0.000) 1.826 6.412 ( 0.369 0.640 0.000) 0.739 6.527 ( -0.537 -0.931 0.000) 1.075 6.862 ( -2.245 -3.888 0.000) 4.489 ======================= Grid point 32 (16/144) ======================= q-point: ( 0.21 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 0.00e+00 0.00e+00 8.55e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.540 ( 9.000 9.928 2.375) 13.609 2.016 ( 5.667 17.561 2.963) 18.689 2.363 ( 1.640 0.189 2.218) 2.764 2.511 ( -3.176 -3.297 -2.118) 5.044 2.913 ( 2.322 4.475 -0.847) 5.112 2.969 ( -1.457 0.445 -1.941) 2.468 3.220 ( 6.392 8.445 -0.417) 10.599 3.609 ( 4.063 2.978 -0.389) 5.053 3.858 ( 6.793 7.153 -0.130) 9.865 5.417 ( 5.953 6.356 0.589) 8.728 5.554 ( 0.152 -0.824 -0.068) 0.841 6.216 ( -0.495 1.972 0.264) 2.050 6.416 ( -1.800 1.328 -0.681) 2.338 6.496 ( -0.130 -3.341 -0.006) 3.344 6.775 ( -2.459 -4.745 0.278) 5.352 ======================= Grid point 33 (17/144) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 0.00e+00 0.00e+00 8.55e-05 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.775 ( 8.132 6.776 4.564) 11.527 2.186 ( -0.648 5.809 -0.118) 5.846 2.291 ( -5.231 -2.187 8.215) 9.981 2.517 ( 1.946 5.201 -3.805) 6.732 2.918 ( -4.834 2.609 -7.774) 9.519 3.042 ( 3.906 6.961 3.344) 8.654 3.315 ( 0.455 1.172 -0.995) 1.604 3.707 ( 3.851 2.238 -0.598) 4.494 4.100 ( 10.732 6.260 -0.229) 12.427 5.571 ( 2.875 0.850 0.839) 3.113 5.617 ( 8.952 5.343 -0.015) 10.426 6.209 ( -1.891 0.296 0.615) 2.011 6.358 ( -4.148 -1.878 -1.905) 4.936 6.462 ( -0.520 -3.114 0.828) 3.264 6.695 ( -2.588 -1.587 0.035) 3.036 ======================= Grid point 34 (18/144) ======================= q-point: ( 0.36 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 0.00e+00 0.00e+00 8.55e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.958 ( 6.465 4.214 6.335) 9.984 2.147 ( -2.798 -2.086 0.513) 3.528 2.200 ( -4.040 -1.249 -1.382) 4.449 2.635 ( 0.665 11.369 4.092) 12.102 2.849 ( -7.100 4.600 -7.776) 11.491 3.166 ( 1.543 7.097 2.131) 7.568 3.305 ( -1.048 -0.851 -1.385) 1.934 3.781 ( 1.498 2.695 -0.418) 3.111 4.300 ( 8.280 -0.793 -0.118) 8.319 5.658 ( 5.370 1.587 0.440) 5.617 5.834 ( 10.123 3.155 0.210) 10.606 6.146 ( -2.228 -5.004 0.414) 5.493 6.247 ( -4.874 -4.267 -1.436) 6.635 6.413 ( -1.727 -1.300 0.846) 2.321 6.660 ( -3.223 4.210 -0.283) 5.310 ======================= Grid point 35 (19/144) ======================= q-point: ( 0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 0.00e+00 0.00e+00 8.55e-05 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.084 ( 1.471 -2.547 -0.000) 2.941 2.087 ( -1.286 2.228 0.000) 2.573 2.131 ( -0.019 0.033 0.000) 0.038 2.732 ( -5.659 9.801 -0.000) 11.317 2.777 ( -3.980 6.894 -0.000) 7.960 3.223 ( -3.463 5.998 -0.000) 6.926 3.283 ( 0.867 -1.501 0.000) 1.733 3.808 ( -1.359 2.353 0.000) 2.717 4.367 ( 3.448 -5.971 0.000) 6.895 5.735 ( 0.702 -1.216 -0.000) 1.405 5.976 ( 1.725 -2.987 -0.000) 3.450 6.091 ( 3.277 -5.677 0.000) 6.555 6.136 ( 1.070 -1.854 0.000) 2.141 6.391 ( -1.154 1.998 0.000) 2.307 6.655 ( -3.662 6.342 0.000) 7.323 ======================= Grid point 47 (20/144) ======================= q-point: ( 0.21 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 0.00e+00 0.00e+00 8.55e-05 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.736 ( 5.327 9.226 0.000) 10.653 2.226 ( 0.430 0.745 0.000) 0.860 2.335 ( -1.854 -3.211 0.000) 3.708 2.523 ( 4.544 7.871 0.000) 9.088 2.977 ( 0.220 0.381 0.000) 0.440 3.042 ( 4.479 7.758 0.000) 8.958 3.321 ( 1.183 2.049 0.000) 2.366 3.676 ( 2.196 3.803 0.000) 4.391 4.035 ( 5.235 9.067 0.000) 10.470 5.551 ( 0.518 0.898 0.000) 1.037 5.562 ( 4.473 7.748 0.000) 8.946 6.229 ( -0.851 -1.474 0.000) 1.703 6.414 ( -1.820 -3.153 0.000) 3.641 6.422 ( -1.389 -2.405 0.000) 2.777 6.708 ( -0.622 -1.078 0.000) 1.245 ======================= Grid point 48 (21/144) ======================= q-point: ( 0.29 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 0.00e+00 0.00e+00 8.55e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.904 ( 5.061 5.764 2.398) 8.037 2.171 ( -2.491 -2.858 0.452) 3.818 2.247 ( -3.489 -3.469 -0.810) 4.986 2.720 ( 3.689 11.810 1.727) 12.493 2.978 ( -2.300 3.122 -3.100) 4.964 3.189 ( 3.131 5.667 1.420) 6.628 3.337 ( -0.832 2.550 -1.156) 2.921 3.764 ( 3.441 3.501 0.151) 4.911 4.180 ( 4.708 1.349 -0.243) 4.904 5.600 ( 3.233 2.384 0.184) 4.021 5.724 ( 6.521 5.156 0.148) 8.314 6.142 ( -3.730 -6.459 0.007) 7.459 6.289 ( -5.371 -6.327 -0.564) 8.319 6.416 ( 0.597 0.471 0.474) 0.896 6.727 ( 0.199 3.692 -0.124) 3.699 ======================= Grid point 49 (22/144) ======================= q-point: ( 0.36 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 0.00e+00 0.00e+00 8.55e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.024 ( 3.766 2.171 3.742) 5.735 2.118 ( -1.114 -0.713 -1.017) 1.669 2.158 ( -3.033 -2.135 -1.815) 4.129 2.868 ( 0.359 10.479 3.915) 11.192 2.950 ( -5.788 5.049 -4.412) 8.858 3.241 ( 1.501 -1.789 1.069) 2.568 3.364 ( -3.230 8.292 -1.015) 8.956 3.847 ( 0.935 3.808 0.198) 3.926 4.230 ( 4.217 -5.780 -0.189) 7.158 5.696 ( 3.732 2.290 0.167) 4.382 5.882 ( 6.535 1.724 0.066) 6.759 6.011 ( -1.663 -7.143 -0.048) 7.335 6.129 ( -4.231 -6.701 -0.174) 7.927 6.432 ( -0.619 2.148 0.125) 2.239 6.761 ( -1.627 4.909 -0.076) 5.172 ======================= Grid point 62 (23/144) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 0.00e+00 0.00e+00 8.55e-05 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.002 ( 2.198 3.806 0.000) 4.395 2.124 ( -0.908 -1.573 0.000) 1.816 2.175 ( -1.859 -3.221 0.000) 3.719 2.923 ( 4.534 7.853 0.000) 9.068 3.034 ( 1.233 2.135 0.000) 2.465 3.211 ( -1.121 -1.942 0.000) 2.243 3.450 ( 3.593 6.224 0.000) 7.187 3.852 ( 2.993 5.185 0.000) 5.987 4.155 ( -1.967 -3.407 0.000) 3.934 5.672 ( 2.690 4.660 0.000) 5.380 5.828 ( 2.997 5.190 0.000) 5.993 5.992 ( -4.398 -7.618 0.000) 8.796 6.133 ( -4.620 -8.003 0.000) 9.241 6.449 ( 1.001 1.734 0.000) 2.003 6.801 ( 1.767 3.060 0.000) 3.533 ======================= Grid point 63 (24/144) ======================= q-point: ( 0.36 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 0.00e+00 0.00e+00 8.55e-05 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.045 ( -0.091 0.158 -0.000) 0.182 2.115 ( -0.075 0.130 -0.000) 0.151 2.131 ( 0.325 -0.563 0.000) 0.650 3.019 ( -1.833 3.175 0.000) 3.666 3.051 ( -3.191 5.527 -0.000) 6.382 3.176 ( 2.262 -3.919 0.000) 4.525 3.519 ( -2.952 5.114 -0.000) 5.905 3.932 ( -2.610 4.520 0.000) 5.219 4.092 ( 3.881 -6.723 0.000) 7.763 5.752 ( -1.709 2.960 -0.000) 3.418 5.869 ( 2.458 -4.258 0.000) 4.916 5.927 ( -0.405 0.702 -0.000) 0.811 6.015 ( 2.216 -3.838 -0.000) 4.431 6.468 ( -0.601 1.041 0.000) 1.202 6.834 ( -1.132 1.960 0.000) 2.263 ======================= Grid point 211 (25/144) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 0.00e+00 0.00e+00 8.55e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.369 ( 0.000 -0.000 16.418) 16.418 0.369 ( 0.000 -0.000 16.418) 16.418 0.820 ( 0.000 0.000 38.148) 38.148 2.114 ( 0.000 0.000 -1.185) 1.185 2.114 ( 0.000 0.000 -1.185) 1.185 2.876 ( 0.000 0.000 0.972) 0.972 2.876 ( 0.000 0.000 0.972) 0.972 3.829 ( -0.000 0.000 -1.867) 1.867 3.941 ( 0.000 0.000 -9.862) 9.862 5.690 ( 0.000 0.000 1.421) 1.421 6.134 ( 0.000 0.000 1.167) 1.167 6.134 ( 0.000 0.000 1.167) 1.167 6.324 ( 0.000 0.000 1.178) 1.178 6.429 ( 0.000 0.000 -0.241) 0.241 6.429 ( 0.000 0.000 -0.241) 0.241 ======================= Grid point 212 (26/144) ======================= q-point: ( 0.07 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 0.00e+00 0.00e+00 8.55e-05 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.621 ( 14.600 8.429 11.843) 20.602 0.638 ( 16.942 9.781 10.130) 22.030 1.079 ( 21.869 12.626 24.608) 35.259 2.114 ( 1.394 0.805 -2.082) 2.632 2.276 ( 11.401 6.582 -0.317) 13.168 2.876 ( -0.117 -0.067 1.023) 1.032 2.914 ( 1.959 1.131 0.169) 2.268 3.641 ( -10.508 -6.067 -1.105) 12.184 3.866 ( -2.607 -1.505 -0.004) 3.010 5.463 ( -11.622 -6.710 9.391) 16.379 5.744 ( -4.633 -2.675 7.428) 9.154 6.136 ( 0.245 0.141 0.984) 1.024 6.429 ( -0.268 -0.155 0.014) 0.310 6.439 ( 2.452 1.416 -1.647) 3.275 6.823 ( 9.600 5.542 -9.263) 14.446 ======================= Grid point 213 (27/144) ======================= q-point: ( 0.14 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 0.00e+00 0.00e+00 8.55e-05 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.982 ( 15.807 9.126 8.702) 20.220 1.026 ( 16.846 9.726 7.830) 20.969 1.702 ( 28.376 16.383 9.908) 34.231 2.175 ( 3.644 2.104 -2.612) 4.953 2.576 ( 12.569 7.257 -1.780) 14.622 2.874 ( 0.046 0.027 1.199) 1.200 2.949 ( 1.275 0.736 1.768) 2.301 3.478 ( -4.024 -2.323 -3.850) 6.035 3.808 ( -2.232 -1.289 0.866) 2.719 5.311 ( -2.923 -1.687 4.822) 5.886 5.658 ( -3.318 -1.915 2.390) 4.515 6.145 ( 0.501 0.289 0.678) 0.891 6.416 ( -0.908 -0.524 0.277) 1.084 6.499 ( 2.401 1.386 -0.485) 2.815 6.924 ( 1.194 0.690 -3.343) 3.616 ======================= Grid point 214 (28/144) ======================= q-point: ( 0.21 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 0.00e+00 0.00e+00 8.55e-05 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.340 ( 14.641 8.453 7.275) 18.405 1.424 ( 17.066 9.853 4.881) 20.301 2.267 ( 3.817 2.204 -3.384) 5.557 2.291 ( 19.380 11.189 1.752) 22.447 2.770 ( 2.830 1.634 -5.014) 5.985 2.886 ( 1.172 0.677 1.742) 2.206 3.003 ( 4.521 2.610 4.893) 7.155 3.453 ( 2.307 1.332 -3.777) 4.621 3.781 ( 0.453 0.261 2.013) 2.080 5.304 ( 2.326 1.343 2.970) 4.004 5.593 ( -2.121 -1.225 0.006) 2.449 6.157 ( 0.531 0.307 0.428) 0.748 6.389 ( -1.342 -0.775 0.463) 1.617 6.540 ( 0.875 0.505 -0.267) 1.045 6.917 ( -1.596 -0.921 -1.155) 2.174 ======================= Grid point 215 (29/144) ======================= q-point: ( 0.29 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 0.00e+00 0.00e+00 8.55e-05 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.653 ( 11.908 6.875 6.250) 15.104 1.807 ( 15.515 8.958 4.000) 18.356 2.334 ( 1.693 0.977 -4.136) 4.575 2.498 ( -0.235 -0.136 -6.576) 6.581 2.722 ( -5.808 -3.353 -1.036) 6.786 2.936 ( 3.115 1.799 2.228) 4.231 3.195 ( 9.432 5.446 3.925) 11.577 3.560 ( 5.754 3.322 -3.023) 7.300 3.864 ( 7.566 4.368 2.998) 9.237 5.423 ( 7.748 4.473 1.873) 9.140 5.566 ( 0.020 0.012 -0.656) 0.656 6.168 ( 0.322 0.186 0.370) 0.524 6.357 ( -1.257 -0.726 0.604) 1.573 6.534 ( -1.440 -0.831 -0.599) 1.767 6.852 ( -3.944 -2.277 -0.464) 4.577 ======================= Grid point 216 (30/144) ======================= q-point: ( 0.36 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 0.00e+00 0.00e+00 8.55e-05 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.880 ( 7.200 4.157 3.670) 9.088 2.122 ( 10.372 5.988 3.708) 12.537 2.354 ( 0.537 0.310 -2.505) 2.580 2.408 ( -5.880 -3.395 -7.788) 10.332 2.572 ( -5.258 -3.036 0.531) 6.095 3.020 ( 3.658 2.112 1.618) 4.523 3.313 ( 1.153 0.666 1.272) 1.841 3.680 ( 3.880 2.240 -0.758) 4.544 4.127 ( 13.131 7.581 0.906) 15.189 5.593 ( 3.523 2.034 -1.252) 4.256 5.656 ( 10.557 6.095 2.047) 12.361 6.172 ( 0.020 0.011 0.284) 0.285 6.334 ( -0.663 -0.383 1.010) 1.268 6.473 ( -3.665 -2.116 -0.994) 4.347 6.731 ( -6.508 -3.757 -0.328) 7.521 ======================= Grid point 217 (31/144) ======================= q-point: ( 0.43 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 0.00e+00 0.00e+00 8.55e-05 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.969 ( 0.306 0.177 -2.213) 2.241 2.204 ( -3.336 -1.926 -9.303) 10.069 2.262 ( -5.895 -3.404 2.997) 7.438 2.390 ( 2.947 1.701 3.130) 4.623 2.582 ( 5.973 3.448 3.368) 7.675 3.086 ( 1.709 0.986 0.101) 1.975 3.306 ( -0.842 -0.486 -0.536) 1.111 3.745 ( 2.129 1.229 1.215) 2.742 4.381 ( 7.477 4.317 -1.913) 8.843 5.698 ( 5.148 2.972 -0.280) 5.951 5.911 ( 10.328 5.963 1.363) 12.004 6.167 ( -0.401 -0.231 -0.159) 0.489 6.329 ( 0.276 0.159 1.921) 1.947 6.379 ( -3.675 -2.122 -1.022) 4.365 6.552 ( -8.542 -4.932 -0.606) 9.882 ======================= Grid point 218 (32/144) ======================= q-point: (-0.50 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 0.00e+00 0.00e+00 8.55e-05 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.918 ( -4.029 -2.326 -5.726) 7.378 2.073 ( -6.280 -3.625 -12.116) 14.120 2.154 ( -3.617 -2.088 0.727) 4.239 2.480 ( 4.306 2.486 6.894) 8.500 2.740 ( 6.538 3.775 7.239) 10.459 3.088 ( -1.665 -0.961 -1.611) 2.509 3.299 ( 0.450 0.260 -1.223) 1.328 3.789 ( 1.582 0.913 2.951) 3.471 4.460 ( -0.543 -0.313 -3.617) 3.671 5.766 ( -0.849 -0.490 -0.471) 1.088 6.075 ( 0.924 0.534 2.372) 2.601 6.154 ( -0.687 -0.397 -0.541) 0.961 6.340 ( -0.462 -0.267 -1.087) 1.211 6.345 ( 1.012 0.584 2.682) 2.925 6.399 ( 0.007 0.004 -1.407) 1.407 ======================= Grid point 220 (33/144) ======================= q-point: (-0.43 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 0.00e+00 0.00e+00 8.55e-05 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.800 ( -5.871 -3.390 -5.641) 8.819 1.925 ( -6.711 -3.875 -13.570) 15.627 2.101 ( -0.509 -0.294 -1.885) 1.975 2.574 ( 3.494 2.017 7.837) 8.814 2.883 ( 5.928 3.422 7.815) 10.389 3.011 ( -4.773 -2.756 -3.200) 6.373 3.323 ( 1.212 0.700 -0.287) 1.428 3.811 ( -0.022 -0.013 4.034) 4.034 4.362 ( -7.780 -4.492 -3.173) 9.527 5.672 ( -5.657 -3.266 -1.116) 6.626 5.911 ( -11.451 -6.611 1.274) 13.284 6.140 ( -0.429 -0.248 -0.578) 0.761 6.370 ( 1.003 0.579 2.790) 3.021 6.413 ( 5.322 3.073 0.388) 6.157 6.525 ( 7.492 4.326 -1.742) 8.825 ======================= Grid point 221 (34/144) ======================= q-point: (-0.36 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 0.00e+00 0.00e+00 8.55e-05 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.644 ( -7.713 -4.453 -3.830) 9.695 1.744 ( -9.005 -5.199 -11.417) 15.443 2.141 ( 3.714 2.144 -6.321) 7.639 2.626 ( 0.363 0.209 7.678) 7.690 2.888 ( -4.866 -2.809 -4.239) 7.039 3.020 ( 5.732 3.309 7.299) 9.853 3.331 ( -1.324 -0.764 1.404) 2.076 3.768 ( -4.057 -2.342 2.823) 5.470 4.114 ( -12.479 -7.205 0.064) 14.410 5.543 ( -6.139 -3.545 -2.064) 7.383 5.652 ( -8.518 -4.918 1.005) 9.887 6.136 ( 0.125 0.072 -0.490) 0.511 6.388 ( 0.508 0.293 2.415) 2.485 6.520 ( 3.434 1.983 0.725) 4.031 6.692 ( 6.389 3.689 -1.729) 7.578 ======================= Grid point 222 (35/144) ======================= q-point: (-0.29 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 0.00e+00 0.00e+00 8.55e-05 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.434 ( -10.445 -6.031 -1.407) 12.143 1.504 ( -11.478 -6.627 -6.663) 14.834 2.244 ( 3.994 2.306 -9.282) 10.365 2.561 ( -5.565 -3.213 4.072) 7.608 2.828 ( -0.297 -0.171 -1.511) 1.550 3.131 ( 3.122 1.803 6.368) 7.318 3.188 ( -12.707 -7.336 4.068) 15.226 3.624 ( -6.820 -3.937 -0.908) 7.927 3.870 ( -6.989 -4.035 3.484) 8.790 5.362 ( -7.096 -4.097 -0.267) 8.198 5.575 ( -0.002 -0.001 -0.291) 0.291 6.143 ( 0.390 0.225 -0.290) 0.536 6.395 ( 0.140 0.081 1.717) 1.724 6.567 ( 0.643 0.371 0.498) 0.894 6.814 ( 4.026 2.324 -1.718) 4.955 ======================= Grid point 223 (36/144) ======================= q-point: (-0.21 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 0.00e+00 0.00e+00 8.55e-05 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.155 ( -13.366 -7.717 0.965) 15.464 1.217 ( -12.918 -7.458 0.107) 14.917 2.223 ( -9.341 -5.393 -5.287) 12.012 2.414 ( -6.375 -3.681 1.833) 7.587 2.802 ( -16.236 -9.374 2.873) 18.967 2.840 ( 0.810 0.468 0.334) 0.993 3.135 ( -3.030 -1.750 5.678) 6.670 3.509 ( -2.607 -1.505 -2.083) 3.661 3.787 ( -0.647 -0.374 2.131) 2.258 5.266 ( -0.976 -0.563 1.831) 2.150 5.604 ( 2.136 1.233 0.414) 2.501 6.150 ( 0.093 0.054 0.176) 0.206 6.399 ( 0.249 0.144 0.801) 0.851 6.553 ( -1.732 -1.000 0.049) 2.000 6.882 ( 1.838 1.061 -2.163) 3.030 ======================= Grid point 224 (37/144) ======================= q-point: (-0.14 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 0.00e+00 0.00e+00 8.55e-05 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.821 ( -14.882 -8.592 3.765) 17.592 0.918 ( -12.306 -7.105 9.351) 17.011 1.761 ( -26.921 -15.543 7.277) 31.926 2.278 ( -5.236 -3.023 1.065) 6.139 2.498 ( -12.086 -6.978 -2.276) 14.140 2.858 ( 0.670 0.387 0.715) 1.053 3.035 ( -4.412 -2.547 3.230) 6.032 3.512 ( 2.719 1.570 -2.863) 4.249 3.811 ( 2.123 1.226 0.842) 2.592 5.307 ( 4.140 2.390 4.979) 6.903 5.666 ( 3.102 1.791 2.694) 4.482 6.147 ( -0.300 -0.173 0.753) 0.829 6.408 ( 0.505 0.292 0.010) 0.583 6.495 ( -2.983 -1.722 -0.872) 3.553 6.899 ( -0.627 -0.362 -3.832) 3.900 ======================= Grid point 225 (38/144) ======================= q-point: (-0.07 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 0.00e+00 0.00e+00 8.55e-05 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.492 ( -12.185 -7.035 9.412) 16.928 0.651 ( -11.401 -6.582 16.696) 21.262 1.120 ( -24.756 -14.293 21.148) 35.558 2.174 ( -3.621 -2.090 0.053) 4.181 2.224 ( -9.854 -5.689 -2.089) 11.568 2.870 ( 0.407 0.235 0.870) 0.989 2.938 ( -4.016 -2.319 0.195) 4.642 3.650 ( 9.718 5.611 -0.963) 11.263 3.868 ( 2.561 1.478 -0.074) 2.958 5.472 ( 11.418 6.592 9.567) 16.289 5.749 ( 4.644 2.681 7.927) 9.570 6.139 ( -0.328 -0.189 1.112) 1.175 6.420 ( 0.506 0.292 -0.318) 0.666 6.429 ( -2.365 -1.365 -2.295) 3.567 6.815 ( -8.715 -5.032 -8.940) 13.461 ======================= Grid point 227 (39/144) ======================= q-point: ( 0.07 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 0.00e+00 0.00e+00 8.55e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.818 ( 14.000 11.776 9.750) 20.730 0.884 ( 12.453 13.859 7.718) 20.167 1.543 ( 12.707 27.933 11.327) 32.711 2.223 ( 0.221 9.088 -1.027) 9.148 2.445 ( 9.539 9.350 -1.295) 13.420 2.870 ( 0.484 -0.334 0.900) 1.075 2.972 ( -1.139 3.899 1.772) 4.431 3.520 ( -3.765 -4.335 -2.885) 6.426 3.823 ( -1.515 -2.418 0.648) 2.926 5.335 ( -2.934 -4.906 5.925) 8.233 5.682 ( -2.215 -3.268 3.483) 5.264 6.148 ( 0.301 0.856 0.826) 1.227 6.416 ( 0.142 -0.632 0.061) 0.650 6.480 ( 1.796 2.442 -0.945) 3.175 6.899 ( 1.834 1.325 -4.610) 5.135 ======================= Grid point 228 (40/144) ======================= q-point: ( 0.14 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 0.00e+00 0.00e+00 8.55e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.152 ( 14.045 8.739 9.350) 19.001 1.308 ( 15.151 16.482 2.121) 22.488 2.014 ( 14.643 11.450 1.648) 18.661 2.386 ( 2.890 18.573 0.171) 18.797 2.667 ( 8.030 0.764 -2.767) 8.527 2.891 ( 1.630 1.841 0.710) 2.559 2.991 ( -0.277 3.506 4.161) 5.448 3.453 ( -1.046 0.227 -3.724) 3.875 3.782 ( -0.762 -0.930 1.459) 1.890 5.285 ( 0.494 -0.501 3.283) 3.357 5.614 ( -2.191 -2.277 0.735) 3.244 6.164 ( 0.153 1.469 0.469) 1.549 6.408 ( -0.802 0.061 0.408) 0.902 6.525 ( 1.215 0.896 -0.183) 1.521 6.910 ( 0.098 -2.084 -1.886) 2.812 ======================= Grid point 229 (41/144) ======================= q-point: ( 0.21 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 0.00e+00 0.00e+00 8.55e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.483 ( 14.305 7.009 7.231) 17.494 1.712 ( 11.714 16.494 1.991) 20.328 2.240 ( 6.738 -0.510 -5.822) 8.920 2.585 ( -2.039 10.532 -0.838) 10.761 2.725 ( 1.101 -3.854 -3.494) 5.317 2.958 ( -0.648 5.219 2.529) 5.836 3.088 ( 8.738 6.266 4.653) 11.716 3.505 ( 4.270 3.557 -2.999) 6.315 3.802 ( 3.325 2.141 2.691) 4.784 5.348 ( 5.180 3.223 2.142) 6.466 5.567 ( -0.872 -1.219 -0.549) 1.596 6.180 ( -0.275 1.843 0.306) 1.888 6.389 ( -1.914 0.871 0.574) 2.180 6.536 ( -0.006 -1.038 -0.212) 1.059 6.866 ( -1.558 -4.009 -0.815) 4.377 ======================= Grid point 230 (42/144) ======================= q-point: ( 0.29 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 0.00e+00 0.00e+00 8.55e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.778 ( 11.461 5.936 6.256) 14.344 2.025 ( 7.165 10.061 1.280) 12.418 2.301 ( 3.511 -1.708 -8.123) 9.013 2.549 ( -7.131 2.699 1.347) 7.742 2.651 ( -5.496 -1.188 -4.131) 6.977 3.006 ( 1.580 4.510 2.548) 5.415 3.281 ( 4.303 2.633 2.085) 5.458 3.633 ( 4.897 3.745 -1.538) 6.354 3.974 ( 11.349 6.243 1.967) 13.101 5.520 ( 8.606 4.648 0.455) 9.792 5.571 ( 2.614 0.833 0.369) 2.768 6.190 ( -0.789 1.897 0.372) 2.088 6.358 ( -2.394 0.173 0.547) 2.462 6.505 ( -1.743 -1.580 -0.369) 2.381 6.774 ( -3.629 -5.115 -0.536) 6.294 ======================= Grid point 231 (43/144) ======================= q-point: ( 0.36 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 0.00e+00 0.00e+00 8.55e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.976 ( 3.216 5.002 1.642) 6.169 2.123 ( 3.843 -4.598 -2.753) 6.595 2.325 ( -3.677 -2.223 -0.384) 4.314 2.498 ( -3.963 9.553 0.341) 10.348 2.571 ( -1.327 3.775 -1.412) 4.243 3.085 ( 1.529 4.329 1.053) 4.710 3.310 ( -0.249 -0.854 0.183) 0.909 3.726 ( 2.365 2.507 0.326) 3.462 4.248 ( 11.609 3.839 -0.831) 12.256 5.629 ( 5.086 1.613 -0.619) 5.372 5.772 ( 11.283 5.059 1.585) 12.467 6.190 ( -1.207 1.483 0.367) 1.947 6.300 ( -2.103 -4.034 0.170) 4.552 6.456 ( -3.095 0.703 0.353) 3.193 6.639 ( -6.113 -4.099 -0.766) 7.400 ======================= Grid point 232 (44/144) ======================= q-point: ( 0.43 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 0.00e+00 0.00e+00 8.55e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.967 ( -3.823 -1.466 -7.174) 8.260 2.148 ( -1.330 -0.035 -4.366) 4.564 2.197 ( -4.436 -2.847 4.012) 6.624 2.491 ( -2.529 5.834 -0.938) 6.427 2.709 ( 4.446 8.682 6.316) 11.620 3.125 ( -1.483 2.774 -0.876) 3.265 3.296 ( 0.011 -0.454 -0.735) 0.864 3.778 ( 1.184 1.932 1.690) 2.827 4.409 ( 5.134 -1.518 -3.021) 6.147 5.738 ( 4.037 0.848 -0.179) 4.129 5.997 ( 8.718 2.393 1.553) 9.173 6.171 ( -2.173 -0.483 -0.263) 2.241 6.227 ( 1.856 -6.624 0.571) 6.903 6.395 ( -4.218 -1.432 0.742) 4.516 6.522 ( -5.506 4.509 -0.833) 7.165 ======================= Grid point 233 (45/144) ======================= q-point: (-0.50 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 0.00e+00 0.00e+00 8.55e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.863 ( -5.261 -2.733 -7.555) 9.604 2.059 ( -6.567 1.657 -6.959) 9.711 2.133 ( -3.920 0.784 -1.930) 4.439 2.543 ( 2.371 3.387 5.426) 6.822 2.854 ( 3.266 6.805 7.129) 10.383 3.087 ( -4.906 0.956 -2.194) 5.459 3.308 ( 1.133 0.546 -0.677) 1.428 3.807 ( 0.443 0.640 3.025) 3.124 4.401 ( -2.029 -5.248 -3.645) 6.704 5.723 ( -3.828 -3.469 -0.674) 5.210 6.003 ( -6.864 -7.124 1.666) 10.032 6.145 ( 1.325 -0.022 -0.263) 1.351 6.280 ( 7.290 -2.053 1.642) 7.749 6.365 ( 2.181 2.394 -0.533) 3.282 6.533 ( -1.031 7.330 -0.305) 7.408 ======================= Grid point 234 (46/144) ======================= q-point: (-0.43 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 0.00e+00 0.00e+00 8.55e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.728 ( -7.100 -2.941 -5.619) 9.520 1.944 ( -11.308 5.052 -10.542) 16.264 2.107 ( 1.163 0.773 -3.852) 4.097 2.618 ( 2.365 2.246 7.519) 8.196 2.951 ( -1.217 0.106 -0.206) 1.239 2.998 ( -2.410 3.889 3.491) 5.755 3.333 ( 0.701 0.289 0.393) 0.854 3.794 ( -1.684 -1.930 3.310) 4.185 4.237 ( -9.193 -7.322 -1.844) 11.896 5.600 ( -4.739 -3.559 -1.469) 6.105 5.760 ( -10.254 -7.471 1.043) 12.730 6.157 ( -0.753 1.861 -0.286) 2.028 6.372 ( 3.205 0.617 2.383) 4.041 6.459 ( 4.831 1.040 0.224) 4.946 6.624 ( 4.375 4.212 -1.277) 6.206 ======================= Grid point 235 (47/144) ======================= q-point: (-0.36 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 0.00e+00 0.00e+00 8.55e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.550 ( -9.725 -3.303 -2.416) 10.551 1.761 ( -15.612 5.478 -8.124) 18.432 2.182 ( 4.952 1.695 -8.184) 9.715 2.640 ( -3.146 1.150 7.100) 7.851 2.845 ( -3.555 -1.729 -4.263) 5.814 3.084 ( 3.678 2.305 6.603) 7.902 3.300 ( -5.262 -2.205 2.302) 6.152 3.694 ( -5.873 -4.708 0.799) 7.570 3.975 ( -10.652 -5.988 1.987) 12.380 5.462 ( -8.233 -3.825 -1.133) 9.149 5.581 ( -2.365 -2.270 0.276) 3.289 6.163 ( -0.948 2.373 -0.294) 2.572 6.405 ( -0.126 1.445 1.961) 2.439 6.532 ( 3.157 -0.722 0.536) 3.282 6.745 ( 5.614 1.378 -1.565) 5.989 ======================= Grid point 236 (48/144) ======================= q-point: (-0.29 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 0.00e+00 0.00e+00 8.55e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.323 ( -12.598 -2.741 1.943) 13.038 1.510 ( -19.131 4.913 -4.625) 20.286 2.247 ( -0.185 -2.527 -7.766) 8.168 2.547 ( -6.630 2.371 1.364) 7.172 2.820 ( 0.256 -1.366 -0.491) 1.474 3.041 ( -18.104 -5.897 4.338) 19.528 3.132 ( 0.815 -1.921 5.844) 6.206 3.546 ( -4.653 -3.533 -1.637) 6.067 3.809 ( -3.582 -2.033 2.966) 5.076 5.308 ( -5.043 -1.242 0.774) 5.251 5.575 ( 1.703 -0.073 -0.255) 1.723 6.169 ( -1.003 1.881 -0.031) 2.132 6.409 ( -0.691 1.054 1.186) 1.730 6.553 ( 0.574 -1.439 0.327) 1.583 6.838 ( 4.016 0.359 -1.681) 4.369 ======================= Grid point 237 (49/144) ======================= q-point: (-0.21 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 0.00e+00 0.00e+00 8.55e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.066 ( -14.835 0.154 7.399) 16.579 1.199 ( -21.089 4.068 -0.495) 21.484 2.045 ( -16.831 -8.329 0.699) 18.792 2.442 ( -13.194 3.242 0.071) 13.587 2.635 ( -10.190 -5.940 0.252) 11.797 2.866 ( -1.038 1.550 0.435) 1.915 3.066 ( -3.444 -4.469 4.787) 7.400 3.480 ( 0.244 -1.470 -2.909) 3.268 3.785 ( 1.135 -0.054 1.469) 1.857 5.271 ( 0.850 0.686 2.935) 3.132 5.620 ( 3.096 0.251 0.936) 3.244 6.164 ( -1.126 0.768 0.446) 1.434 6.409 ( -0.145 0.549 0.430) 0.712 6.528 ( -1.802 -0.979 -0.175) 2.058 6.892 ( 1.676 0.410 -2.352) 2.917 ======================= Grid point 242 (50/144) ======================= q-point: ( 0.14 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 0.00e+00 0.00e+00 8.55e-05 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.341 ( 10.758 9.800 6.094) 15.777 1.641 ( 16.221 15.676 -2.180) 22.663 2.184 ( 1.322 5.396 -5.286) 7.669 2.636 ( 5.273 -1.278 -1.621) 5.662 2.736 ( -2.601 9.030 -0.255) 9.400 2.992 ( 6.985 11.460 3.451) 13.857 3.069 ( -1.753 3.299 4.822) 6.099 3.496 ( 0.965 3.979 -2.330) 4.711 3.787 ( 0.889 1.941 2.419) 3.226 5.308 ( 3.017 3.084 1.720) 4.645 5.571 ( -1.281 -1.791 -0.304) 2.222 6.195 ( 1.042 1.368 0.199) 1.731 6.420 ( 0.052 0.990 0.689) 1.207 6.529 ( -0.786 -0.562 0.202) 0.987 6.846 ( -1.424 -4.012 -1.352) 4.466 ======================= Grid point 243 (51/144) ======================= q-point: ( 0.21 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 0.00e+00 0.00e+00 8.55e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.628 ( 11.867 7.143 5.303) 14.831 2.034 ( 9.185 13.928 -1.023) 16.715 2.214 ( 2.456 -2.533 -10.453) 11.032 2.648 ( -2.817 -0.878 9.292) 9.749 2.743 ( -2.537 4.857 -9.384) 10.867 3.049 ( -1.135 3.816 4.079) 5.700 3.240 ( 4.890 6.717 2.186) 8.591 3.592 ( 4.233 4.995 -1.201) 6.657 3.882 ( 6.005 6.039 2.182) 8.792 5.436 ( 6.346 5.304 0.944) 8.325 5.548 ( 0.323 -0.400 -0.320) 0.606 6.222 ( -0.019 1.944 0.265) 1.962 6.412 ( -2.806 0.645 0.330) 2.898 6.502 ( -0.171 -1.937 0.582) 2.030 6.767 ( -2.078 -5.228 -1.005) 5.715 ======================= Grid point 244 (52/144) ======================= q-point: ( 0.29 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 0.00e+00 0.00e+00 8.55e-05 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.888 ( 10.710 4.827 5.569) 13.000 2.096 ( -2.899 -2.108 -7.859) 8.637 2.334 ( 2.738 2.138 -2.753) 4.432 2.600 ( -0.919 5.813 9.328) 11.029 2.726 ( -6.301 6.558 -9.007) 12.800 3.113 ( 1.815 6.342 2.702) 7.129 3.303 ( 0.024 -0.206 0.010) 0.207 3.707 ( 3.447 3.504 0.339) 4.927 4.093 ( 9.880 4.850 -0.327) 11.012 5.564 ( 3.612 0.944 -1.081) 3.887 5.643 ( 8.664 5.113 1.957) 10.249 6.226 ( -1.341 0.458 0.795) 1.625 6.329 ( -4.731 -2.760 -0.731) 5.526 6.485 ( -0.645 -1.450 1.406) 2.120 6.682 ( -2.667 -2.243 -1.194) 3.684 ======================= Grid point 245 (53/144) ======================= q-point: ( 0.36 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 0.00e+00 0.00e+00 8.55e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.013 ( -3.425 -2.418 -8.795) 9.744 2.090 ( 7.553 3.054 5.566) 9.867 2.264 ( -5.759 -3.317 3.175) 7.365 2.670 ( -7.939 7.841 -7.762) 13.592 2.743 ( 3.645 10.938 5.286) 12.683 3.196 ( -1.184 6.621 -0.074) 6.727 3.284 ( 0.225 -1.431 0.077) 1.450 3.783 ( 1.480 3.016 0.583) 3.410 4.271 ( 7.858 -1.647 -2.504) 8.410 5.660 ( 5.574 1.646 -0.176) 5.814 5.854 ( 9.853 3.056 1.498) 10.424 6.163 ( -2.166 -6.377 0.954) 6.802 6.222 ( -4.478 -2.332 -0.838) 5.118 6.437 ( -2.286 -1.793 1.350) 3.203 6.645 ( -3.057 4.493 -1.033) 5.532 ======================= Grid point 246 (54/144) ======================= q-point: ( 0.43 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 0.00e+00 0.00e+00 8.55e-05 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.929 ( -4.345 -1.094 -7.733) 8.937 2.138 ( -4.656 -2.130 1.326) 5.289 2.206 ( 1.804 3.274 2.792) 4.665 2.620 ( -6.021 7.308 -3.883) 10.234 2.891 ( 1.786 8.268 5.153) 9.905 3.190 ( -3.804 2.837 -2.433) 5.333 3.302 ( 0.353 2.008 0.973) 2.260 3.817 ( -0.328 1.738 0.979) 2.021 4.329 ( 3.382 -5.971 -3.506) 7.706 5.732 ( 0.038 -1.385 -0.191) 1.398 5.998 ( 2.189 -3.021 1.938) 4.204 6.088 ( 1.065 -5.335 -0.130) 5.442 6.142 ( 3.732 -1.928 0.311) 4.213 6.398 ( -2.082 2.025 0.590) 2.963 6.648 ( -3.229 6.407 -0.530) 7.195 ======================= Grid point 248 (55/144) ======================= q-point: (-0.50 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 0.00e+00 0.00e+00 8.55e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.832 ( -6.296 0.071 -5.451) 8.328 2.074 ( -1.090 -0.132 -3.432) 3.603 2.214 ( -6.149 5.884 -2.805) 8.961 2.617 ( -0.956 4.136 2.998) 5.197 2.967 ( 0.030 3.210 2.420) 4.020 3.137 ( -6.177 3.967 0.305) 7.347 3.323 ( 0.463 1.109 -0.004) 1.202 3.804 ( -1.651 -1.127 1.830) 2.710 4.271 ( -2.718 -6.876 -2.913) 7.947 5.645 ( -4.693 -3.725 -0.672) 6.029 5.846 ( -7.993 -7.314 1.146) 10.894 6.149 ( 4.603 0.273 0.641) 4.655 6.273 ( 8.203 0.888 0.640) 8.276 6.406 ( 1.019 1.372 0.314) 1.738 6.657 ( -2.134 4.738 -0.504) 5.221 ======================= Grid point 249 (56/144) ======================= q-point: (-0.43 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 0.00e+00 0.00e+00 8.55e-05 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.704 ( -8.990 0.850 -2.180) 9.290 2.082 ( -5.573 6.186 -9.460) 12.602 2.136 ( -4.003 3.264 -4.160) 6.632 2.656 ( 1.581 1.251 7.575) 7.839 2.925 ( -5.744 -2.018 -4.606) 7.635 3.092 ( -2.477 3.813 5.665) 7.264 3.334 ( -0.479 -0.276 0.440) 0.706 3.734 ( -3.741 -3.427 1.759) 5.370 4.098 ( -9.223 -5.647 -0.473) 10.824 5.541 ( -3.969 -2.060 -1.566) 4.738 5.636 ( -7.894 -4.432 1.383) 9.158 6.204 ( 0.220 2.363 0.153) 2.378 6.400 ( 3.861 1.889 1.473) 4.543 6.453 ( 3.891 -1.414 0.317) 4.152 6.682 ( 1.860 1.574 -1.097) 2.673 ======================= Grid point 250 (57/144) ======================= q-point: (-0.36 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 0.00e+00 0.00e+00 8.55e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.536 ( -11.807 2.037 1.791) 12.115 1.918 ( -18.254 8.689 -5.518) 20.956 2.198 ( 4.036 -0.169 -9.110) 9.966 2.660 ( -2.990 0.425 7.343) 7.940 2.809 ( -2.473 -2.097 -5.381) 6.283 3.096 ( 0.453 -1.158 5.415) 5.556 3.254 ( -9.139 -1.946 2.447) 9.659 3.608 ( -6.208 -2.954 -0.545) 6.896 3.887 ( -8.257 -2.507 2.341) 8.941 5.413 ( -7.751 -0.719 0.169) 7.786 5.551 ( 0.144 -0.761 -0.218) 0.805 6.213 ( -1.461 1.900 0.023) 2.397 6.436 ( -0.727 0.972 1.091) 1.632 6.502 ( 3.261 -1.541 0.606) 3.657 6.757 ( 5.131 0.210 -1.357) 5.312 ======================= Grid point 258 (58/144) ======================= q-point: ( 0.21 0.21 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 0.00e+00 0.00e+00 8.55e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.764 ( 9.174 6.137 2.298) 11.274 2.118 ( -2.445 -3.694 -8.806) 9.857 2.263 ( 10.138 5.817 -3.810) 12.294 2.657 ( -0.741 1.650 8.661) 8.848 2.861 ( -1.545 6.556 -6.838) 9.598 3.132 ( 2.917 4.665 4.595) 7.168 3.317 ( -0.634 1.445 -0.331) 1.612 3.690 ( 2.127 4.391 1.036) 4.988 4.033 ( 4.118 7.862 -0.206) 8.877 5.527 ( 2.356 2.555 -1.341) 3.725 5.591 ( 3.548 5.927 1.798) 7.138 6.236 ( -0.177 -1.415 0.540) 1.525 6.392 ( -4.697 -2.130 -0.848) 5.226 6.457 ( 0.528 -3.353 2.071) 3.976 6.695 ( -0.615 -0.859 -1.213) 1.608 ======================= Grid point 259 (59/144) ======================= q-point: ( 0.29 0.21 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 0.00e+00 0.00e+00 8.55e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.967 ( 8.097 2.937 3.215) 9.194 2.051 ( -1.745 -1.137 -7.388) 7.676 2.315 ( -3.296 -2.825 2.962) 5.256 2.770 ( 5.604 8.615 3.062) 10.723 2.868 ( -5.051 7.077 -6.257) 10.712 3.249 ( 2.905 2.887 3.346) 5.289 3.300 ( -2.136 4.081 -2.167) 5.090 3.774 ( 3.032 3.211 0.711) 4.473 4.151 ( 3.980 0.619 -2.389) 4.683 5.597 ( 3.731 2.619 -0.358) 4.573 5.744 ( 6.554 4.858 1.582) 8.310 6.152 ( -3.874 -6.756 0.852) 7.834 6.273 ( -5.168 -4.866 -0.783) 7.141 6.439 ( 0.413 -0.575 1.585) 1.736 6.714 ( 0.105 3.950 -0.993) 4.074 ======================= Grid point 260 (60/144) ======================= q-point: ( 0.36 0.21 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 0.00e+00 0.00e+00 8.55e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.990 ( -2.801 0.670 -5.535) 6.240 2.141 ( 6.555 1.363 4.248) 7.929 2.199 ( -4.905 -2.970 2.977) 6.461 2.837 ( -7.321 8.277 -5.729) 12.447 2.936 ( 3.038 7.723 2.405) 8.640 3.227 ( -0.962 -2.836 -2.401) 3.839 3.374 ( -1.358 9.006 1.852) 9.294 3.844 ( 0.602 3.029 -0.367) 3.110 4.191 ( 4.258 -5.878 -3.329) 7.985 5.699 ( 3.663 2.319 0.117) 4.337 5.899 ( 6.521 1.501 1.418) 6.840 6.017 ( -1.581 -7.089 0.617) 7.290 6.124 ( -4.186 -6.315 -0.184) 7.578 6.447 ( -0.860 2.052 1.246) 2.550 6.751 ( -1.499 4.971 -0.866) 5.264 ======================= Grid point 261 (61/144) ======================= q-point: (-0.57 0.21 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 0.00e+00 0.00e+00 8.55e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.942 ( -4.642 2.436 -3.599) 6.359 2.096 ( -2.890 -2.018 -0.715) 3.597 2.253 ( 4.254 0.979 4.184) 6.047 2.781 ( -8.383 7.988 -3.651) 12.141 3.012 ( -1.074 3.134 1.094) 3.488 3.206 ( 0.780 -0.442 -1.772) 1.986 3.397 ( -4.766 5.835 1.641) 7.710 3.839 ( -2.934 0.286 -0.395) 2.974 4.196 ( 3.252 -6.245 -3.257) 7.757 5.693 ( -4.259 -1.927 -0.068) 4.675 5.896 ( -5.056 -5.036 1.263) 7.247 6.021 ( 7.407 -1.894 0.855) 7.693 6.130 ( 8.055 0.160 -0.101) 8.058 6.443 ( -1.955 1.884 1.089) 2.926 6.754 ( -3.217 3.730 -0.744) 4.981 ======================= Grid point 262 (62/144) ======================= q-point: (-0.50 0.21 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 0.00e+00 0.00e+00 8.55e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.871 ( -7.166 3.603 -0.817) 8.062 2.067 ( 1.136 -0.570 -5.705) 5.845 2.307 ( -0.479 2.567 1.115) 2.840 2.711 ( -6.644 4.656 1.452) 8.242 2.973 ( -3.180 -2.460 -2.919) 4.968 3.212 ( -3.450 2.731 2.882) 5.260 3.344 ( -3.012 0.111 -0.567) 3.067 3.771 ( -3.627 -1.287 0.890) 3.950 4.158 ( -2.575 -3.536 -2.307) 4.945 5.591 ( -4.335 -1.314 -0.557) 4.563 5.739 ( -7.581 -2.753 1.366) 8.181 6.153 ( 7.137 0.060 0.914) 7.195 6.291 ( 8.855 0.358 -0.395) 8.871 6.424 ( -1.159 0.693 1.197) 1.805 6.719 ( -3.334 1.410 -0.772) 3.701 ======================= Grid point 273 (63/144) ======================= q-point: ( 0.29 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 0.00e+00 0.00e+00 8.55e-05 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.013 ( 4.679 1.935 0.919) 5.146 2.061 ( 0.686 1.877 -3.149) 3.730 2.246 ( -4.041 -3.923 3.949) 6.878 2.910 ( 7.685 5.239 -1.030) 9.358 2.997 ( -2.210 5.430 -3.087) 6.626 3.208 ( -1.115 -3.563 -0.629) 3.786 3.459 ( 2.918 7.089 0.801) 7.708 3.843 ( 2.964 3.881 -0.679) 4.930 4.119 ( -2.449 -3.353 -3.182) 5.231 5.673 ( 3.003 4.806 0.112) 5.668 5.843 ( 3.033 4.944 1.259) 5.935 6.000 ( -4.632 -7.650 0.754) 8.975 6.132 ( -4.557 -7.651 -0.109) 8.906 6.464 ( 1.154 1.717 1.361) 2.476 6.792 ( 1.651 3.058 -0.913) 3.593 ======================= Grid point 274 (64/144) ======================= q-point: ( 0.36 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 0.00e+00 0.00e+00 8.55e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.038 ( -2.547 3.644 -0.463) 4.470 2.126 ( -2.198 -2.633 1.270) 3.657 2.160 ( 4.335 -0.883 2.355) 5.011 2.981 ( -5.031 5.264 -2.837) 7.815 3.053 ( 0.533 3.733 -0.422) 3.795 3.155 ( 1.507 -3.972 -2.055) 4.719 3.530 ( -2.439 4.845 0.947) 5.506 3.910 ( -2.604 3.695 -1.873) 4.893 4.058 ( 4.014 -6.328 -3.080) 8.102 5.756 ( -1.935 3.048 0.338) 3.626 5.879 ( 2.887 -4.485 0.780) 5.391 5.936 ( -0.614 0.554 0.831) 1.172 6.018 ( 2.160 -3.483 0.255) 4.107 6.484 ( -0.671 1.104 1.433) 1.929 6.824 ( -1.080 1.920 -0.974) 2.409 ======================= Grid point 422 (65/144) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 0.00e+00 0.00e+00 8.55e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.677 ( 0.000 -0.000 12.090) 12.090 0.677 ( 0.000 0.000 12.090) 12.090 1.613 ( 0.000 0.000 36.202) 36.202 2.080 ( 0.000 0.000 -1.834) 1.834 2.080 ( 0.000 0.000 -1.834) 1.834 2.901 ( 0.000 0.000 1.207) 1.207 2.901 ( 0.000 0.000 1.207) 1.207 3.551 ( -0.000 0.000 -21.130) 21.130 3.867 ( 0.000 0.000 0.120) 0.120 5.724 ( 0.000 0.000 1.499) 1.499 6.165 ( 0.000 -0.000 1.586) 1.586 6.165 ( 0.000 0.000 1.586) 1.586 6.353 ( -0.000 0.000 1.352) 1.352 6.422 ( 0.000 0.000 -0.428) 0.428 6.422 ( 0.000 0.000 -0.428) 0.428 ======================= Grid point 423 (66/144) ======================= q-point: ( 0.07 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 0.00e+00 0.00e+00 8.55e-05 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.855 ( 11.021 6.363 9.129) 15.662 0.861 ( 14.520 8.383 10.493) 19.779 1.676 ( 7.535 4.350 28.161) 29.474 2.075 ( 1.382 0.798 -1.328) 2.077 2.259 ( 11.290 6.518 -0.348) 13.041 2.901 ( -0.111 -0.064 1.149) 1.156 2.938 ( 2.712 1.566 1.610) 3.521 3.470 ( -5.647 -3.261 -15.268) 16.602 3.829 ( -2.317 -1.338 -1.171) 2.920 5.604 ( -8.210 -4.740 4.404) 10.453 5.914 ( -11.577 -6.684 7.187) 15.178 6.163 ( -0.052 -0.030 1.400) 1.401 6.384 ( 4.499 2.598 -3.303) 6.157 6.426 ( -0.007 -0.004 -0.314) 0.314 6.691 ( 10.475 6.048 -3.220) 12.517 ======================= Grid point 424 (67/144) ======================= q-point: ( 0.14 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 0.00e+00 0.00e+00 8.55e-05 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.150 ( 13.642 7.876 6.075) 16.883 1.193 ( 13.294 7.676 8.235) 17.421 1.984 ( 16.786 9.691 13.210) 23.456 2.137 ( 3.577 2.065 -0.706) 4.190 2.520 ( 9.810 5.664 -1.701) 11.455 2.901 ( 0.230 0.133 1.150) 1.181 3.014 ( 3.988 2.303 3.522) 5.797 3.365 ( -2.322 -1.341 -7.352) 7.826 3.790 ( -0.708 -0.409 -1.772) 1.951 5.438 ( -5.116 -2.953 6.267) 8.612 5.705 ( -6.911 -3.990 1.618) 8.143 6.163 ( 0.082 0.048 0.933) 0.937 6.420 ( -0.514 -0.297 0.112) 0.604 6.483 ( 3.453 1.993 -1.105) 4.137 6.849 ( 3.593 2.074 -3.077) 5.165 ======================= Grid point 425 (68/144) ======================= q-point: ( 0.21 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 0.00e+00 0.00e+00 8.55e-05 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.467 ( 13.072 7.547 3.704) 15.542 1.502 ( 13.612 7.859 3.089) 16.018 2.224 ( 3.597 2.077 -0.252) 4.162 2.274 ( 4.398 2.539 -5.998) 7.859 2.734 ( 9.562 5.520 4.053) 11.761 2.919 ( 1.444 0.833 1.175) 2.039 3.127 ( 5.721 3.303 5.766) 8.769 3.380 ( 3.360 1.940 -3.047) 4.933 3.811 ( 2.827 1.632 0.627) 3.324 5.382 ( 0.455 0.262 4.196) 4.228 5.583 ( -3.548 -2.049 -1.193) 4.268 6.166 ( 0.155 0.090 0.341) 0.385 6.404 ( -0.840 -0.485 0.847) 1.288 6.535 ( 0.965 0.557 -0.230) 1.137 6.881 ( -0.531 -0.306 -1.879) 1.976 ======================= Grid point 426 (69/144) ======================= q-point: ( 0.29 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 0.00e+00 0.00e+00 8.55e-05 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.735 ( 9.342 5.394 0.669) 10.808 1.828 ( 14.138 8.162 -1.991) 16.446 2.224 ( -6.060 -3.499 -14.490) 16.091 2.299 ( 3.057 1.765 1.343) 3.777 2.845 ( -1.158 -0.669 8.797) 8.898 2.969 ( 2.724 1.573 0.740) 3.231 3.302 ( 6.681 3.857 5.620) 9.545 3.496 ( 7.035 4.062 -3.072) 8.685 3.934 ( 7.759 4.480 3.195) 9.512 5.457 ( 5.342 3.084 1.186) 6.281 5.548 ( 1.163 0.672 -1.032) 1.694 6.169 ( 0.063 0.037 -0.188) 0.202 6.385 ( -0.653 -0.377 1.776) 1.930 6.526 ( -1.720 -0.993 -0.154) 1.992 6.832 ( -3.597 -2.077 -1.266) 4.342 ======================= Grid point 427 (70/144) ======================= q-point: ( 0.36 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 0.00e+00 0.00e+00 8.55e-05 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.877 ( 2.557 1.476 -3.640) 4.686 2.054 ( -6.696 -3.866 -18.007) 19.597 2.144 ( 10.933 6.312 -2.087) 12.796 2.387 ( 4.774 2.756 5.037) 7.467 2.760 ( -4.308 -2.487 11.019) 12.090 3.033 ( 2.436 1.406 -0.451) 2.849 3.347 ( -1.409 -0.813 1.413) 2.155 3.679 ( 6.766 3.906 0.740) 7.847 4.149 ( 9.575 5.528 0.993) 11.101 5.562 ( 4.408 2.545 -1.467) 5.297 5.692 ( 9.944 5.741 1.147) 11.539 6.168 ( -0.199 -0.115 -0.479) 0.532 6.377 ( 0.025 0.015 2.610) 2.610 6.458 ( -3.936 -2.273 -0.350) 4.559 6.714 ( -6.480 -3.742 -1.068) 7.559 ======================= Grid point 428 (71/144) ======================= q-point: ( 0.43 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 0.00e+00 0.00e+00 8.55e-05 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.872 ( -2.234 -1.290 -5.601) 6.167 1.896 ( -6.285 -3.629 -16.178) 17.731 2.297 ( 0.329 0.190 -0.387) 0.543 2.514 ( 5.679 3.279 7.183) 9.726 2.739 ( 4.027 2.325 9.350) 10.442 3.067 ( 0.284 0.164 -1.899) 1.927 3.290 ( -2.703 -1.561 -1.164) 3.331 3.799 ( 3.994 2.306 3.688) 5.905 4.321 ( 4.453 2.571 -3.578) 6.265 5.690 ( 5.781 3.338 -0.432) 6.689 5.941 ( 10.668 6.159 1.208) 12.378 6.160 ( -0.480 -0.277 -0.413) 0.692 6.360 ( -3.777 -2.181 -0.679) 4.414 6.386 ( 0.728 0.420 2.979) 3.095 6.532 ( -9.006 -5.199 -1.142) 10.461 ======================= Grid point 429 (72/144) ======================= q-point: (-0.50 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 0.00e+00 0.00e+00 8.55e-05 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.763 ( -5.216 -3.012 -14.414) 15.622 1.799 ( -3.624 -2.092 -4.793) 6.363 2.215 ( -5.343 -3.085 3.382) 7.036 2.637 ( 4.775 2.757 7.286) 9.137 2.886 ( 6.604 3.813 6.396) 9.952 3.038 ( -2.891 -1.669 -3.039) 4.514 3.253 ( 0.117 0.068 -3.184) 3.187 3.878 ( 2.726 1.574 5.215) 6.092 4.353 ( -1.487 -0.858 -6.216) 6.449 5.761 ( -1.055 -0.609 0.065) 1.220 6.133 ( 1.662 0.960 2.662) 3.281 6.147 ( -0.555 -0.320 -0.099) 0.648 6.314 ( -1.339 -0.773 -1.145) 1.924 6.359 ( 0.288 0.166 -2.186) 2.211 6.407 ( 0.955 0.552 2.769) 2.981 ======================= Grid point 431 (73/144) ======================= q-point: (-0.43 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 0.00e+00 0.00e+00 8.55e-05 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.647 ( -4.818 -2.782 -11.418) 12.701 1.711 ( -3.945 -2.277 -2.461) 5.177 2.098 ( -4.123 -2.380 1.594) 5.021 2.733 ( 3.459 1.997 6.645) 7.753 2.934 ( -5.940 -3.430 -3.779) 7.831 3.018 ( 4.995 2.884 4.883) 7.557 3.294 ( 2.776 1.603 -2.477) 4.051 3.908 ( -0.794 -0.458 4.639) 4.729 4.269 ( -5.338 -3.082 -5.185) 8.054 5.657 ( -6.354 -3.669 -0.139) 7.339 5.939 ( -12.179 -7.032 1.196) 14.114 6.136 ( -0.304 -0.175 0.180) 0.394 6.411 ( 5.717 3.300 -0.776) 6.646 6.426 ( 0.612 0.353 2.217) 2.327 6.491 ( 7.868 4.542 -1.039) 9.144 ======================= Grid point 432 (74/144) ======================= q-point: (-0.36 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 0.00e+00 0.00e+00 8.55e-05 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.537 ( -4.621 -2.668 -6.874) 8.702 1.608 ( -5.154 -2.976 0.569) 5.979 2.040 ( -0.731 -0.422 -2.878) 3.000 2.764 ( -6.647 -3.838 0.622) 7.701 2.806 ( 1.125 0.649 0.978) 1.626 3.134 ( 4.888 2.822 3.391) 6.584 3.346 ( 0.803 0.464 -0.226) 0.955 3.807 ( -8.114 -4.685 0.246) 9.372 4.121 ( -7.099 -4.099 0.757) 8.233 5.512 ( -5.938 -3.429 -0.762) 6.899 5.674 ( -9.187 -5.304 1.015) 10.657 6.135 ( 0.168 0.097 0.262) 0.326 6.434 ( -0.005 -0.003 1.636) 1.637 6.519 ( 3.380 1.952 -0.905) 4.007 6.665 ( 6.553 3.784 -0.554) 7.587 ======================= Grid point 433 (75/144) ======================= q-point: (-0.29 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 0.00e+00 0.00e+00 8.55e-05 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.430 ( -4.632 -2.674 0.327) 5.358 1.458 ( -8.023 -4.632 3.438) 9.882 2.058 ( 1.690 0.976 -7.698) 7.942 2.583 ( -7.709 -4.451 -2.146) 9.157 2.843 ( 1.286 0.742 2.846) 3.210 3.224 ( 1.297 0.749 3.271) 3.598 3.268 ( -8.625 -4.980 2.136) 10.186 3.587 ( -8.178 -4.721 -2.505) 9.770 3.946 ( -7.519 -4.341 3.173) 9.244 5.375 ( -4.834 -2.791 1.478) 5.774 5.564 ( -0.666 -0.384 -0.730) 1.060 6.143 ( 0.543 0.313 0.252) 0.675 6.427 ( -0.456 -0.263 1.170) 1.283 6.566 ( 0.568 0.328 -0.679) 0.944 6.787 ( 3.840 2.217 -0.659) 4.483 ======================= Grid point 434 (76/144) ======================= q-point: (-0.21 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 0.00e+00 0.00e+00 8.55e-05 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.232 ( -11.113 -6.416 5.749) 14.061 1.322 ( -4.579 -2.644 9.291) 10.690 2.065 ( -2.783 -1.607 -8.566) 9.149 2.416 ( -6.631 -3.828 -1.722) 7.848 2.867 ( 0.778 0.449 1.957) 2.154 2.904 ( -17.939 -10.357 5.634) 21.467 3.228 ( -3.183 -1.838 2.676) 4.546 3.448 ( -4.567 -2.637 -3.583) 6.376 3.810 ( -3.308 -1.910 0.095) 3.820 5.335 ( 1.634 0.943 4.336) 4.728 5.601 ( 3.409 1.968 -0.853) 4.027 6.157 ( 0.537 0.310 0.426) 0.753 6.416 ( -0.435 -0.251 0.728) 0.885 6.546 ( -2.171 -1.253 -0.621) 2.582 6.844 ( 1.028 0.593 -1.198) 1.686 ======================= Grid point 435 (77/144) ======================= q-point: (-0.14 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 0.00e+00 0.00e+00 8.55e-05 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.959 ( -11.689 -6.749 8.141) 15.763 1.205 ( -6.311 -3.644 15.088) 16.756 1.873 ( -12.628 -7.291 2.529) 14.799 2.273 ( -5.659 -3.267 -1.563) 6.718 2.519 ( -14.725 -8.501 4.993) 17.721 2.882 ( 0.609 0.352 1.432) 1.595 3.097 ( -6.789 -3.920 2.526) 8.236 3.399 ( 0.808 0.466 -8.595) 8.646 3.788 ( 0.850 0.491 -1.934) 2.168 5.437 ( 6.495 3.750 6.285) 9.785 5.718 ( 6.795 3.923 1.768) 8.043 6.166 ( 0.222 0.128 0.904) 0.940 6.410 ( -0.040 -0.023 0.206) 0.211 6.469 ( -4.307 -2.487 -1.389) 5.163 6.828 ( -2.644 -1.527 -2.357) 3.857 ======================= Grid point 436 (78/144) ======================= q-point: (-0.07 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 0.00e+00 0.00e+00 8.55e-05 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.728 ( -7.086 -4.091 11.168) 13.845 0.957 ( -15.111 -8.724 11.082) 20.670 1.642 ( -4.488 -2.591 24.800) 25.335 2.155 ( -4.336 -2.503 -1.798) 5.320 2.209 ( -11.189 -6.460 2.194) 13.105 2.895 ( 0.433 0.250 1.263) 1.359 2.958 ( -4.593 -2.652 1.307) 5.462 3.477 ( 4.899 2.828 -15.645) 16.636 3.829 ( 2.322 1.341 -1.119) 2.906 5.610 ( 7.704 4.448 4.144) 9.814 5.929 ( 11.442 6.606 7.420) 15.152 6.168 ( -0.053 -0.031 1.401) 1.402 6.363 ( -4.103 -2.369 -3.441) 5.856 6.414 ( 0.306 0.177 -0.242) 0.428 6.693 ( -9.742 -5.625 -2.907) 11.619 ======================= Grid point 438 (79/144) ======================= q-point: ( 0.07 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 0.00e+00 0.00e+00 8.55e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.979 ( 14.479 10.501 7.513) 19.400 1.145 ( 4.358 11.260 11.989) 17.015 1.809 ( 8.951 9.391 11.576) 17.387 2.214 ( 0.675 10.898 0.171) 10.920 2.428 ( 7.503 10.237 1.451) 12.774 2.896 ( 0.675 -0.227 1.344) 1.521 3.019 ( 0.160 5.987 2.380) 6.444 3.396 ( -2.765 -2.649 -9.723) 10.450 3.795 ( -0.800 -1.460 -1.977) 2.585 5.476 ( -4.171 -6.726 6.318) 10.127 5.757 ( -5.048 -7.639 2.988) 9.631 6.170 ( -0.002 0.464 1.095) 1.189 6.418 ( 0.480 -0.292 0.051) 0.565 6.450 ( 3.086 3.725 -1.760) 5.148 6.812 ( 3.019 4.020 -3.040) 5.875 ======================= Grid point 439 (80/144) ======================= q-point: ( 0.14 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 0.00e+00 0.00e+00 8.55e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.353 ( 8.975 7.971 8.314) 14.602 1.362 ( 14.799 12.117 3.374) 19.422 2.032 ( 8.707 0.586 -0.141) 8.728 2.381 ( 1.546 12.131 -3.466) 12.711 2.645 ( 7.188 8.897 4.019) 12.123 2.924 ( 1.746 2.652 1.623) 3.567 3.088 ( 1.865 4.336 4.427) 6.471 3.367 ( 0.357 1.943 -4.319) 4.749 3.790 ( 1.006 0.737 -0.592) 1.381 5.378 ( -1.063 -2.438 5.123) 5.773 5.620 ( -3.846 -3.993 -0.504) 5.567 6.176 ( -0.172 1.107 0.591) 1.267 6.419 ( -0.460 0.411 0.521) 0.807 6.519 ( 1.646 1.364 -0.448) 2.184 6.863 ( 1.166 -0.905 -2.100) 2.567 ======================= Grid point 440 (81/144) ======================= q-point: ( 0.21 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 0.00e+00 0.00e+00 8.55e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.607 ( 11.735 6.093 3.247) 13.616 1.725 ( 11.118 13.593 -0.190) 17.562 2.115 ( 4.236 -6.043 -5.768) 9.366 2.434 ( -4.437 6.496 -8.109) 11.298 2.816 ( 3.290 2.273 7.537) 8.532 3.006 ( -0.831 6.625 1.900) 6.942 3.207 ( 8.248 4.944 5.915) 11.289 3.440 ( 4.075 4.018 -3.016) 6.469 3.859 ( 4.917 3.203 2.343) 6.319 5.399 ( 3.806 1.712 2.604) 4.919 5.547 ( -1.126 -1.277 -1.485) 2.259 6.185 ( -0.504 1.665 0.093) 1.742 6.410 ( -1.444 1.056 1.211) 2.160 6.533 ( -0.246 -0.731 -0.023) 0.772 6.840 ( -1.034 -3.762 -1.426) 4.154 ======================= Grid point 441 (82/144) ======================= q-point: ( 0.29 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 0.00e+00 0.00e+00 8.55e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.842 ( 6.375 4.730 -2.251) 8.251 2.006 ( 8.657 5.492 -2.100) 10.465 2.092 ( 0.633 -1.683 -10.814) 10.963 2.429 ( -2.739 7.235 -2.450) 8.115 2.812 ( -3.284 -1.322 10.142) 10.742 3.038 ( 0.006 4.266 0.360) 4.281 3.341 ( 1.752 0.135 3.122) 3.582 3.602 ( 7.322 5.955 -1.256) 9.521 4.025 ( 9.298 4.186 2.519) 10.504 5.508 ( 4.334 1.726 -1.169) 4.809 5.590 ( 6.604 3.727 0.960) 7.644 6.190 ( -1.000 2.003 -0.252) 2.253 6.386 ( -1.907 -0.552 1.774) 2.662 6.503 ( -2.043 -0.399 0.216) 2.092 6.754 ( -3.407 -5.410 -1.225) 6.510 ======================= Grid point 442 (83/144) ======================= q-point: ( 0.36 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 0.00e+00 0.00e+00 8.55e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.862 ( -2.497 -3.243 -10.090) 10.888 2.049 ( -4.366 4.547 -7.028) 9.441 2.236 ( 7.032 3.146 -3.725) 8.557 2.488 ( 0.970 5.025 3.533) 6.219 2.752 ( -1.455 2.890 10.671) 11.150 3.083 ( -0.101 3.413 -1.290) 3.650 3.318 ( -2.054 -1.659 0.325) 2.660 3.752 ( 4.445 3.247 2.020) 5.863 4.223 ( 8.498 1.365 -1.562) 8.747 5.611 ( 6.003 2.277 -0.884) 6.481 5.804 ( 10.863 5.041 1.167) 12.033 6.188 ( -1.578 1.926 -0.328) 2.511 6.319 ( -1.986 -5.622 1.226) 6.087 6.474 ( -2.749 3.080 1.370) 4.350 6.615 ( -6.103 -5.120 -1.409) 8.089 ======================= Grid point 443 (84/144) ======================= q-point: ( 0.43 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 0.00e+00 0.00e+00 8.55e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.773 ( -3.293 -3.068 -10.418) 11.349 1.983 ( -9.232 7.062 -8.264) 14.262 2.270 ( -3.357 -2.232 2.293) 4.638 2.570 ( 5.018 2.315 6.349) 8.417 2.849 ( 4.213 7.230 6.514) 10.604 3.086 ( -2.467 1.743 -2.565) 3.963 3.270 ( -1.862 -0.059 -1.834) 2.614 3.839 ( 3.152 1.575 4.018) 5.344 4.320 ( 3.221 -2.629 -5.179) 6.642 5.734 ( 4.133 1.004 -0.091) 4.254 6.033 ( 9.724 2.766 1.508) 10.222 6.166 ( -2.347 -0.644 -0.016) 2.434 6.240 ( 1.606 -6.138 0.470) 6.362 6.409 ( -6.303 -3.011 0.385) 6.996 6.508 ( -3.854 5.775 -0.200) 6.946 ======================= Grid point 444 (85/144) ======================= q-point: (-0.50 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 0.00e+00 0.00e+00 8.55e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.689 ( -3.966 -1.210 -8.813) 9.740 1.885 ( -10.069 7.291 -6.387) 13.976 2.155 ( -5.370 -2.776 2.714) 6.626 2.681 ( 4.764 1.817 6.530) 8.285 2.957 ( 0.800 1.057 1.068) 1.702 3.056 ( -3.149 5.054 1.001) 6.038 3.268 ( 1.255 1.144 -3.209) 3.631 3.892 ( 1.708 -0.411 4.718) 5.034 4.293 ( -1.617 -4.699 -6.152) 7.908 5.715 ( -4.264 -3.549 0.077) 5.549 6.037 ( -7.710 -8.124 1.332) 11.279 6.152 ( 1.097 0.874 0.801) 1.615 6.289 ( 7.905 -2.178 -0.768) 8.235 6.369 ( 3.191 3.382 0.783) 4.715 6.527 ( -1.754 6.695 -0.114) 6.922 ======================= Grid point 445 (86/144) ======================= q-point: (-0.43 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 0.00e+00 0.00e+00 8.55e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.605 ( -5.097 0.205 -6.180) 8.014 1.781 ( -10.353 7.265 -3.337) 13.081 2.056 ( -2.734 -1.763 -0.698) 3.327 2.768 ( 3.323 1.405 5.472) 6.554 2.876 ( -7.280 -2.016 -3.385) 8.278 3.105 ( 1.522 4.910 3.952) 6.485 3.321 ( 2.636 0.917 -1.547) 3.191 3.863 ( -3.328 -3.992 2.577) 5.801 4.183 ( -4.986 -5.049 -2.742) 7.608 5.578 ( -5.762 -3.907 -0.518) 6.981 5.786 ( -10.324 -7.262 1.251) 12.684 6.159 ( -1.177 2.217 0.413) 2.544 6.401 ( 4.977 -0.430 -0.074) 4.997 6.474 ( 3.860 1.634 1.478) 4.445 6.596 ( 3.782 4.254 -1.199) 5.817 ======================= Grid point 446 (87/144) ======================= q-point: (-0.36 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 0.00e+00 0.00e+00 8.55e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.514 ( -6.083 1.067 -1.707) 6.407 1.657 ( -12.281 6.704 -0.069) 13.992 2.033 ( 1.167 -0.378 -5.471) 5.607 2.702 ( -9.222 -2.468 -3.699) 10.238 2.826 ( 1.724 1.295 4.779) 5.243 3.184 ( 3.196 1.528 2.800) 4.515 3.338 ( -2.196 -1.162 1.057) 2.700 3.688 ( -9.409 -6.390 -1.459) 11.467 4.027 ( -6.859 -4.912 2.556) 8.815 5.448 ( -5.881 -2.553 -0.147) 6.413 5.589 ( -4.612 -3.045 0.458) 5.545 6.164 ( -1.044 2.517 0.274) 2.739 6.440 ( -0.121 0.789 1.085) 1.347 6.536 ( 2.572 -0.307 -0.179) 2.597 6.717 ( 5.784 1.257 -0.855) 5.980 ======================= Grid point 447 (88/144) ======================= q-point: (-0.29 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 0.00e+00 0.00e+00 8.55e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.414 ( -6.735 1.391 5.090) 8.556 1.475 ( -15.713 5.549 2.848) 16.905 2.062 ( 1.282 -0.721 -8.712) 8.836 2.526 ( -8.071 -1.368 -3.296) 8.825 2.855 ( 0.592 0.205 3.336) 3.394 3.138 ( -16.480 -5.355 4.503) 17.904 3.224 ( 0.845 -2.296 2.322) 3.373 3.499 ( -5.271 -3.991 -2.707) 7.144 3.866 ( -5.783 -3.085 2.111) 6.886 5.346 ( -2.771 -0.192 2.672) 3.854 5.561 ( 1.939 -0.117 -1.123) 2.244 6.172 ( -0.764 2.056 0.275) 2.210 6.433 ( -1.180 0.606 0.936) 1.623 6.553 ( 0.200 -1.268 -0.358) 1.333 6.808 ( 3.658 0.224 -0.965) 3.790 ======================= Grid point 448 (89/144) ======================= q-point: (-0.21 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 0.00e+00 0.00e+00 8.55e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.229 ( -18.026 5.032 5.052) 19.385 1.306 ( -7.293 0.907 11.719) 13.832 2.002 ( -6.776 -3.064 -4.256) 8.568 2.398 ( -7.913 1.377 -3.870) 8.916 2.714 ( -16.119 -7.561 6.438) 18.932 2.896 ( -2.115 1.814 1.934) 3.392 3.155 ( -4.536 -4.735 3.308) 7.345 3.398 ( -2.198 -2.160 -4.993) 5.867 3.788 ( -1.229 -0.395 -0.850) 1.546 5.363 ( 3.692 1.300 5.211) 6.517 5.629 ( 5.369 0.523 -0.384) 5.408 6.175 ( -0.599 0.932 0.592) 1.256 6.419 ( -0.735 0.364 0.530) 0.976 6.519 ( -2.668 -0.944 -0.644) 2.902 6.846 ( 0.311 0.127 -1.711) 1.743 ======================= Grid point 453 (90/144) ======================= q-point: ( 0.14 0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 0.00e+00 0.00e+00 8.55e-05 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.480 ( 8.987 5.496 5.270) 11.779 1.628 ( 15.992 12.515 2.276) 20.434 2.043 ( -0.117 -0.330 -7.171) 7.180 2.512 ( 1.530 4.652 -7.192) 8.701 2.830 ( -0.387 4.287 6.181) 7.533 3.076 ( 5.520 13.036 3.585) 14.603 3.163 ( -0.447 2.975 3.942) 4.958 3.439 ( 1.041 4.893 -2.878) 5.772 3.833 ( 2.029 3.799 1.665) 4.618 5.360 ( 2.247 1.048 3.071) 3.947 5.555 ( -1.707 -2.160 -1.320) 3.053 6.200 ( 0.926 1.102 0.267) 1.464 6.437 ( 0.101 1.273 0.828) 1.522 6.532 ( -0.518 -0.063 0.023) 0.523 6.815 ( -1.096 -3.662 -1.343) 4.051 ======================= Grid point 454 (91/144) ======================= q-point: ( 0.21 0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 0.00e+00 0.00e+00 8.55e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.716 ( 11.563 4.683 1.188) 12.532 1.991 ( 1.500 5.150 -4.882) 7.253 2.011 ( 8.700 2.465 -4.477) 10.090 2.556 ( -2.584 6.578 -7.429) 10.253 2.847 ( -0.997 0.964 8.980) 9.086 3.108 ( -2.640 3.850 1.247) 4.832 3.305 ( 3.273 3.091 3.703) 5.829 3.556 ( 5.373 7.573 -2.167) 9.535 3.938 ( 5.134 4.430 2.699) 7.298 5.450 ( 4.504 2.823 0.291) 5.324 5.545 ( 1.938 1.674 -0.017) 2.561 6.225 ( -0.007 2.079 0.061) 2.080 6.426 ( -2.832 -0.483 0.842) 2.994 6.519 ( -0.088 -0.060 0.915) 0.921 6.739 ( -1.962 -5.710 -1.454) 6.211 ======================= Grid point 455 (92/144) ======================= q-point: ( 0.29 0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 0.00e+00 0.00e+00 8.55e-05 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.883 ( -1.377 -0.768 -9.905) 10.029 1.998 ( 9.602 1.362 2.614) 10.045 2.241 ( 2.776 7.975 -5.559) 10.110 2.574 ( -3.100 7.296 -4.129) 8.938 2.816 ( -2.423 1.768 10.128) 10.562 3.139 ( -0.552 5.965 -0.548) 6.016 3.321 ( -0.401 -1.771 1.523) 2.370 3.715 ( 4.347 4.889 0.371) 6.553 4.087 ( 7.529 1.598 -0.260) 7.701 5.539 ( 4.328 1.740 -1.134) 4.800 5.683 ( 8.280 4.993 1.535) 9.791 6.236 ( -1.175 1.551 0.127) 1.950 6.329 ( -4.786 -4.388 0.637) 6.524 6.522 ( -0.679 0.019 2.012) 2.123 6.647 ( -2.640 -2.861 -2.012) 4.382 ======================= Grid point 456 (93/144) ======================= q-point: ( 0.36 0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 0.00e+00 0.00e+00 8.55e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.820 ( -3.576 0.162 -8.817) 9.516 2.161 ( 1.734 4.897 0.032) 5.195 2.277 ( -1.684 0.733 -1.935) 2.668 2.577 ( -3.017 5.399 0.318) 6.193 2.865 ( 2.658 6.600 6.088) 9.364 3.158 ( -2.942 2.870 -2.871) 5.014 3.304 ( -0.756 1.640 0.966) 2.048 3.808 ( 2.551 2.278 1.895) 3.910 4.201 ( 6.036 -3.366 -3.834) 7.904 5.655 ( 6.042 2.141 -0.290) 6.417 5.887 ( 9.681 3.164 1.380) 10.278 6.183 ( -2.803 -7.262 0.987) 7.846 6.212 ( -3.646 -1.359 -0.171) 3.895 6.467 ( -3.160 -2.202 1.312) 4.069 6.621 ( -2.370 5.124 -1.095) 5.751 ======================= Grid point 457 (94/144) ======================= q-point: ( 0.43 0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 0.00e+00 0.00e+00 8.55e-05 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.768 ( -4.135 2.628 -7.078) 8.608 2.133 ( -8.533 5.158 -2.921) 10.389 2.230 ( -4.344 -0.046 1.544) 4.610 2.627 ( 2.812 3.860 3.738) 6.065 2.968 ( 0.966 3.691 1.737) 4.192 3.136 ( -0.635 2.611 -2.105) 3.413 3.307 ( -3.006 4.353 -0.536) 5.317 3.857 ( 1.653 0.041 2.806) 3.257 4.228 ( 2.678 -5.994 -5.677) 8.680 5.731 ( -0.183 -1.277 0.108) 1.295 6.045 ( 2.202 -3.593 2.132) 4.723 6.090 ( 1.147 -3.369 0.326) 3.574 6.142 ( 3.841 -3.389 -0.280) 5.130 6.414 ( -2.800 2.876 0.865) 4.106 6.635 ( -2.751 5.973 -0.607) 6.604 ======================= Grid point 459 (95/144) ======================= q-point: (-0.50 0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 0.00e+00 0.00e+00 8.55e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.721 ( -5.427 4.203 -5.092) 8.547 2.023 ( -7.274 2.120 -1.190) 7.670 2.141 ( -8.070 4.819 -2.141) 9.640 2.717 ( 3.620 1.949 4.910) 6.404 2.951 ( -3.351 -1.038 -2.486) 4.300 3.189 ( -1.184 6.242 3.538) 7.272 3.294 ( -0.632 1.473 -2.860) 3.279 3.857 ( -0.499 -2.916 2.893) 4.138 4.182 ( -0.964 -5.667 -4.963) 7.595 5.636 ( -5.443 -3.796 -0.083) 6.636 5.875 ( -8.068 -7.119 1.435) 10.855 6.170 ( 3.768 0.699 1.214) 4.020 6.268 ( 8.871 0.094 -0.976) 8.925 6.428 ( 1.298 2.211 1.596) 3.020 6.641 ( -2.449 4.308 -0.938) 5.043 ======================= Grid point 460 (96/144) ======================= q-point: (-0.43 0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 0.00e+00 0.00e+00 8.55e-05 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.660 ( -6.899 5.027 -2.696) 8.951 1.939 ( -6.661 4.718 -2.727) 8.606 2.053 ( -6.722 3.952 -3.018) 8.361 2.771 ( 0.110 -1.628 -1.477) 2.201 2.858 ( -4.543 0.148 3.004) 5.448 3.189 ( -2.491 2.797 2.929) 4.755 3.328 ( 2.158 -0.300 -0.770) 2.310 3.766 ( -5.626 -4.742 0.741) 7.395 4.082 ( -4.643 -4.489 -0.827) 6.511 5.514 ( -4.602 -2.057 -0.797) 5.103 5.668 ( -8.181 -4.083 1.553) 9.275 6.212 ( -0.503 2.605 0.563) 2.712 6.402 ( 5.533 0.116 -0.846) 5.599 6.488 ( 3.145 0.161 2.518) 4.032 6.652 ( 1.292 1.379 -1.635) 2.499 ======================= Grid point 461 (97/144) ======================= q-point: (-0.36 0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 0.00e+00 0.00e+00 8.55e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.580 ( -8.207 5.305 1.051) 9.829 1.837 ( -14.614 9.875 -0.338) 17.641 2.020 ( 1.526 -1.001 -7.164) 7.393 2.645 ( -7.442 -3.457 -6.194) 10.281 2.853 ( 0.150 0.897 6.944) 7.003 3.179 ( 0.624 -2.147 2.023) 3.015 3.308 ( -5.308 -1.359 2.597) 6.063 3.581 ( -9.030 -3.549 -2.048) 9.917 3.943 ( -6.289 -2.671 2.644) 7.326 5.422 ( -5.224 0.095 0.567) 5.256 5.548 ( -1.902 -1.075 -0.075) 2.186 6.216 ( -1.590 1.997 0.223) 2.562 6.454 ( 0.413 -0.067 0.429) 0.600 6.520 ( 1.433 -0.647 0.991) 1.859 6.726 ( 5.425 0.142 -1.339) 5.589 ======================= Grid point 469 (98/144) ======================= q-point: ( 0.21 0.21 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 0.00e+00 0.00e+00 8.55e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.796 ( 10.915 3.185 -1.251) 11.438 1.943 ( -1.788 -0.641 -5.187) 5.524 2.195 ( 11.020 6.838 -2.109) 13.139 2.701 ( -2.133 6.801 -6.347) 9.544 2.856 ( -0.793 0.369 8.218) 8.264 3.200 ( 1.214 5.700 1.035) 5.918 3.316 ( -1.341 -1.525 0.733) 2.160 3.706 ( 2.568 6.261 0.189) 6.770 4.027 ( 2.152 4.092 -0.208) 4.628 5.501 ( 2.448 2.784 -0.992) 3.838 5.630 ( 4.045 6.260 1.689) 7.642 6.248 ( 0.334 -0.719 0.486) 0.930 6.380 ( -4.703 -3.349 -0.292) 5.781 6.505 ( 0.082 -2.974 2.438) 3.847 6.660 ( -0.599 -0.340 -1.977) 2.093 ======================= Grid point 470 (99/144) ======================= q-point: ( 0.29 0.21 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 0.00e+00 0.00e+00 8.55e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.893 ( -2.694 2.821 -6.342) 7.445 2.036 ( 11.089 1.516 2.097) 11.387 2.335 ( -0.310 1.381 -0.775) 1.614 2.736 ( -3.734 8.537 -5.175) 10.658 2.868 ( 2.335 2.884 5.713) 6.812 3.231 ( -3.626 -0.760 -3.508) 5.103 3.328 ( 2.394 6.259 3.071) 7.371 3.792 ( 2.306 2.748 0.958) 3.713 4.086 ( 2.855 -1.578 -3.385) 4.701 5.589 ( 4.271 3.357 -0.364) 5.444 5.782 ( 6.368 4.718 1.668) 8.100 6.174 ( -4.001 -6.839 1.109) 8.001 6.259 ( -4.679 -4.474 -0.559) 6.498 6.477 ( 0.016 -0.811 1.837) 2.008 6.688 ( 0.230 4.278 -1.378) 4.500 ======================= Grid point 471 (100/144) ======================= q-point: ( 0.36 0.21 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 0.00e+00 0.00e+00 8.55e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.880 ( -3.654 5.633 -4.373) 8.013 2.217 ( 7.276 0.657 2.320) 7.665 2.259 ( -5.889 -2.369 2.296) 6.750 2.733 ( -5.773 9.423 -3.183) 11.500 2.977 ( 3.494 4.295 1.609) 5.766 3.153 ( -2.080 -2.457 -4.184) 5.279 3.418 ( -1.323 7.938 1.847) 8.257 3.842 ( 0.909 1.175 0.428) 1.546 4.101 ( 3.687 -6.115 -4.764) 8.584 5.702 ( 3.724 2.632 0.099) 4.562 5.934 ( 6.804 1.494 1.581) 7.143 6.034 ( -1.825 -7.198 0.844) 7.473 6.121 ( -4.184 -6.092 -0.124) 7.392 6.481 ( -1.229 2.478 1.712) 3.253 6.728 ( -1.249 4.718 -1.236) 5.034 ======================= Grid point 472 (101/144) ======================= q-point: (-0.57 0.21 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 0.00e+00 0.00e+00 8.55e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.872 ( -4.969 7.352 -2.979) 9.360 2.108 ( -6.196 -4.346 1.870) 7.796 2.302 ( -0.128 3.077 0.323) 3.096 2.743 ( -2.999 7.587 0.422) 8.169 2.995 ( -3.073 -0.938 -2.276) 3.937 3.169 ( 4.390 0.743 -1.877) 4.832 3.425 ( -6.046 5.685 0.949) 8.354 3.842 ( -0.740 -1.143 0.936) 1.652 4.102 ( 3.274 -5.682 -5.151) 8.339 5.695 ( -4.638 -1.800 0.181) 4.978 5.928 ( -5.233 -5.180 1.538) 7.522 6.043 ( 7.983 -1.982 1.082) 8.296 6.124 ( 7.598 0.386 -0.394) 7.618 6.474 ( -2.308 2.440 1.736) 3.780 6.732 ( -2.938 3.364 -1.224) 4.631 ======================= Grid point 473 (102/144) ======================= q-point: (-0.50 0.21 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 0.00e+00 0.00e+00 8.55e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.847 ( -6.754 7.837 -2.169) 10.570 1.982 ( -3.059 -3.477 -1.319) 4.815 2.287 ( -6.422 5.851 -1.834) 8.879 2.766 ( -1.158 2.678 1.648) 3.351 2.909 ( -3.467 -3.398 -1.154) 4.990 3.258 ( 4.267 0.478 -0.381) 4.311 3.330 ( -8.176 1.426 0.572) 8.319 3.799 ( -2.552 -1.887 1.523) 3.520 4.088 ( -0.255 -3.050 -3.876) 4.939 5.581 ( -5.274 -1.305 -0.270) 5.440 5.774 ( -7.408 -2.490 1.724) 8.003 6.176 ( 6.820 -0.015 1.179) 6.921 6.276 ( 8.390 0.126 -0.933) 8.443 6.460 ( -0.594 1.150 2.005) 2.386 6.696 ( -3.493 1.143 -1.314) 3.903 ======================= Grid point 484 (103/144) ======================= q-point: ( 0.29 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 0.00e+00 0.00e+00 8.55e-05 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.999 ( -1.702 7.250 -1.528) 7.602 2.050 ( 9.974 0.008 1.397) 10.071 2.314 ( -3.435 -3.112 2.288) 5.169 2.882 ( 4.678 4.315 -2.337) 6.780 2.936 ( 0.303 4.883 -1.051) 5.004 3.169 ( -3.162 -4.057 -3.152) 6.032 3.483 ( 3.272 6.690 1.352) 7.569 3.834 ( 1.648 1.819 0.003) 2.455 4.032 ( -2.452 -3.437 -4.619) 6.258 5.676 ( 3.271 5.204 0.152) 6.149 5.875 ( 2.924 4.616 1.574) 5.687 6.019 ( -4.993 -7.961 0.901) 9.440 6.129 ( -4.084 -6.955 -0.146) 8.067 6.502 ( 1.306 1.881 2.036) 3.064 6.765 ( 1.505 2.914 -1.465) 3.592 ======================= Grid point 485 (104/144) ======================= q-point: ( 0.36 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 0.00e+00 0.00e+00 8.55e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.033 ( -3.636 8.933 0.045) 9.645 2.167 ( -5.779 -5.400 2.436) 8.276 2.216 ( 7.803 -1.720 2.564) 8.391 2.918 ( -4.832 7.797 -2.714) 9.565 3.029 ( -0.152 0.071 -1.752) 1.760 3.092 ( 2.325 -2.883 -3.605) 5.168 3.552 ( -2.092 4.047 1.026) 4.670 3.869 ( -1.646 1.977 -1.596) 3.027 3.977 ( 3.476 -5.341 -4.045) 7.548 5.764 ( -2.114 3.306 0.356) 3.940 5.897 ( 3.338 -5.184 0.800) 6.217 5.958 ( -0.571 0.413 1.132) 1.334 6.025 ( 1.759 -2.754 0.377) 3.290 6.524 ( -0.807 1.314 2.182) 2.672 6.795 ( -0.972 1.761 -1.595) 2.567 ======================= Grid point 633 (105/144) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 0.00e+00 0.00e+00 8.55e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.860 ( 0.000 -0.000 4.611) 4.611 0.860 ( 0.000 -0.000 4.611) 4.611 2.047 ( 0.000 0.000 -0.996) 0.996 2.047 ( 0.000 0.000 -0.996) 0.996 2.345 ( 0.000 0.000 32.031) 32.031 2.921 ( 0.000 0.000 0.535) 0.535 2.921 ( 0.000 0.000 0.535) 0.535 3.026 ( -0.000 0.000 -27.249) 27.249 3.872 ( -0.000 -0.000 0.187) 0.187 5.747 ( -0.000 0.000 0.601) 0.601 6.192 ( 0.000 0.000 0.778) 0.778 6.192 ( 0.000 -0.000 0.778) 0.778 6.374 ( -0.000 0.000 0.564) 0.564 6.414 ( -0.000 0.000 -0.261) 0.261 6.414 ( 0.000 0.000 -0.261) 0.261 ======================= Grid point 634 (106/144) ======================= q-point: ( 0.07 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 0.00e+00 0.00e+00 8.55e-05 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.975 ( 8.100 4.677 1.665) 9.501 1.050 ( 14.184 8.189 6.393) 17.582 2.046 ( 0.404 0.233 2.228) 2.277 2.068 ( 2.563 1.480 0.811) 3.069 2.442 ( 6.675 3.854 20.625) 22.018 2.919 ( -0.185 -0.107 0.440) 0.489 2.954 ( 2.681 1.548 -2.720) 4.121 3.067 ( 3.877 2.238 -17.812) 18.366 3.822 ( -3.438 -1.985 0.038) 3.970 5.665 ( -5.413 -3.125 1.418) 6.409 6.029 ( -14.459 -8.348 3.352) 17.029 6.188 ( -0.307 -0.177 0.774) 0.851 6.318 ( 6.380 3.684 -2.393) 7.746 6.418 ( 0.152 0.088 -0.421) 0.456 6.658 ( 8.858 5.114 -0.421) 10.237 ======================= Grid point 635 (107/144) ======================= q-point: ( 0.14 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 0.00e+00 0.00e+00 8.55e-05 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.210 ( 11.368 6.563 -0.788) 13.150 1.367 ( 11.285 6.515 7.338) 14.955 2.080 ( 1.453 0.839 -4.883) 5.163 2.154 ( 4.458 2.574 2.269) 5.626 2.621 ( 9.416 5.436 10.073) 14.821 2.917 ( 0.129 0.075 0.267) 0.306 3.063 ( 6.488 3.746 0.363) 7.500 3.193 ( 6.372 3.679 -6.297) 9.685 3.762 ( -0.795 -0.459 -0.643) 1.120 5.544 ( -4.557 -2.631 2.953) 6.034 5.724 ( -10.895 -6.290 0.417) 12.588 6.179 ( -0.403 -0.232 0.474) 0.664 6.420 ( 0.040 0.023 -0.131) 0.139 6.457 ( 4.783 2.762 -1.045) 5.621 6.805 ( 3.881 2.241 -1.049) 4.602 ======================= Grid point 636 (108/144) ======================= q-point: ( 0.21 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 0.00e+00 0.00e+00 8.55e-05 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.475 ( 10.795 6.232 -2.822) 12.780 1.574 ( 7.342 4.239 3.381) 9.128 2.058 ( -3.341 -1.929 -11.877) 12.488 2.263 ( 4.770 2.754 3.561) 6.559 2.896 ( 12.213 7.051 8.559) 16.497 2.930 ( 1.040 0.601 -0.209) 1.219 3.215 ( 6.579 3.799 1.689) 7.783 3.337 ( 5.119 2.955 -0.104) 5.911 3.812 ( 5.312 3.067 -0.274) 6.140 5.467 ( -1.710 -0.987 2.958) 3.557 5.542 ( -4.521 -2.610 -2.064) 5.614 6.170 ( -0.380 -0.220 -0.010) 0.439 6.420 ( 0.005 0.003 0.596) 0.596 6.530 ( 1.473 0.851 -0.148) 1.707 6.847 ( -0.106 -0.061 -1.151) 1.158 ======================= Grid point 637 (109/144) ======================= q-point: ( 0.29 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 0.00e+00 0.00e+00 8.55e-05 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.683 ( 6.471 3.736 -4.853) 8.910 1.721 ( 3.991 2.304 -8.333) 9.523 1.978 ( -1.252 -0.723 -6.830) 6.981 2.380 ( 5.489 3.169 5.412) 8.335 2.963 ( 1.684 0.972 -1.298) 2.338 3.043 ( 0.078 0.045 9.171) 9.172 3.399 ( 0.186 0.107 0.340) 0.402 3.444 ( 12.599 7.274 1.061) 14.587 3.986 ( 8.526 4.922 1.525) 9.962 5.463 ( 1.067 0.616 -1.008) 1.592 5.532 ( 4.058 2.343 -0.056) 4.686 6.162 ( -0.293 -0.169 -0.434) 0.551 6.422 ( 0.161 0.093 1.434) 1.446 6.528 ( -1.573 -0.908 0.403) 1.860 6.806 ( -3.410 -1.969 -1.114) 4.092 ======================= Grid point 638 (110/144) ======================= q-point: ( 0.36 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 0.00e+00 0.00e+00 8.55e-05 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.697 ( -4.266 -2.463 -14.163) 14.995 1.769 ( 1.217 0.703 -5.606) 5.780 2.080 ( 8.065 4.656 -3.466) 9.937 2.521 ( 6.441 3.719 6.827) 10.096 2.986 ( -3.440 -1.986 9.698) 10.480 2.999 ( 1.114 0.643 -2.785) 3.067 3.358 ( -3.416 -1.972 -0.430) 3.968 3.714 ( 9.715 5.609 2.520) 11.497 4.161 ( 5.718 3.301 -0.060) 6.603 5.533 ( 5.089 2.938 -1.243) 6.006 5.703 ( 9.837 5.679 -0.069) 11.359 6.156 ( -0.208 -0.120 -0.566) 0.615 6.428 ( 0.413 0.238 1.919) 1.977 6.461 ( -4.017 -2.319 0.704) 4.691 6.691 ( -6.420 -3.706 -1.101) 7.494 ======================= Grid point 639 (111/144) ======================= q-point: ( 0.43 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 0.00e+00 0.00e+00 8.55e-05 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.596 ( -3.867 -2.232 -10.551) 11.457 1.762 ( -1.297 -0.749 -4.328) 4.580 2.249 ( 4.868 2.811 -3.711) 6.736 2.665 ( 5.580 3.222 6.721) 9.311 2.940 ( 0.475 0.274 8.847) 8.864 3.006 ( -0.612 -0.354 -3.821) 3.886 3.256 ( -4.840 -2.794 -1.824) 5.879 3.893 ( 5.939 3.429 4.859) 8.405 4.237 ( 0.867 0.500 -4.000) 4.123 5.680 ( 6.482 3.743 -0.574) 7.507 5.958 ( 11.409 6.587 0.352) 13.179 6.152 ( -0.184 -0.106 -0.348) 0.408 6.356 ( -4.388 -2.533 0.437) 5.085 6.440 ( 0.529 0.306 1.779) 1.881 6.509 ( -9.088 -5.247 -1.017) 10.544 ======================= Grid point 640 (112/144) ======================= q-point: (-0.50 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 0.00e+00 0.00e+00 8.55e-05 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.526 ( -2.109 -1.218 -6.465) 6.908 1.728 ( -1.399 -0.808 -1.759) 2.388 2.273 ( -2.598 -1.500 1.590) 3.396 2.770 ( 3.174 1.833 4.479) 5.788 2.968 ( -2.553 -1.474 -2.961) 4.178 3.010 ( 4.025 2.324 4.799) 6.680 3.171 ( -1.133 -0.654 -3.956) 4.167 3.995 ( 2.417 1.395 4.951) 5.683 4.218 ( -1.898 -1.096 -5.473) 5.895 5.766 ( -0.494 -0.285 0.250) 0.623 6.147 ( -0.193 -0.111 0.060) 0.230 6.175 ( 1.244 0.718 1.063) 1.787 6.300 ( -2.280 -1.317 -0.035) 2.633 6.317 ( 1.343 0.775 -1.506) 2.162 6.451 ( 0.370 0.214 1.129) 1.207 ======================= Grid point 642 (113/144) ======================= q-point: (-0.43 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 0.00e+00 0.00e+00 8.55e-05 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.496 ( -0.547 -0.316 -1.631) 1.749 1.700 ( -1.140 -0.658 1.338) 1.877 2.161 ( -6.120 -3.533 4.005) 8.123 2.785 ( -2.800 -1.616 -3.641) 4.869 2.915 ( -0.918 -0.530 3.796) 3.941 3.068 ( 2.054 1.186 -1.594) 2.858 3.238 ( 5.162 2.981 -1.319) 6.105 3.968 ( -5.206 -3.005 -0.502) 6.032 4.187 ( -0.573 -0.331 -0.796) 1.035 5.665 ( -6.712 -3.875 0.692) 7.781 5.957 ( -12.117 -6.996 0.444) 13.999 6.144 ( -0.101 -0.058 0.417) 0.433 6.380 ( 5.099 2.944 -1.684) 6.124 6.455 ( 0.002 0.001 0.364) 0.364 6.490 ( 8.751 5.052 0.664) 10.126 ======================= Grid point 643 (114/144) ======================= q-point: (-0.36 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 0.00e+00 0.00e+00 8.55e-05 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.498 ( 0.678 0.392 3.843) 3.922 1.661 ( -2.558 -1.477 4.139) 5.085 2.024 ( -5.037 -2.908 1.294) 5.959 2.661 ( -6.785 -3.917 -6.131) 9.948 2.915 ( 0.204 0.118 4.983) 4.989 3.139 ( 3.725 2.150 -3.729) 5.692 3.341 ( 2.961 1.710 0.516) 3.458 3.775 ( -10.680 -6.166 -2.785) 12.643 4.145 ( -3.966 -2.290 1.258) 4.750 5.512 ( -5.626 -3.248 0.639) 6.528 5.693 ( -9.665 -5.580 0.747) 11.185 6.144 ( 0.167 0.096 0.559) 0.591 6.451 ( -0.376 -0.217 -0.113) 0.449 6.488 ( 3.727 2.152 -1.668) 4.616 6.670 ( 6.475 3.738 0.785) 7.518 ======================= Grid point 644 (115/144) ======================= q-point: (-0.29 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 0.00e+00 0.00e+00 8.55e-05 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.525 ( 1.480 0.855 8.112) 8.290 1.562 ( -6.263 -3.616 5.869) 9.314 1.943 ( -1.942 -1.121 -2.548) 3.394 2.498 ( -6.797 -3.925 -5.231) 9.433 2.915 ( -0.234 -0.135 3.161) 3.173 3.205 ( 0.408 0.236 -5.199) 5.220 3.332 ( -5.523 -3.189 3.974) 7.514 3.521 ( -8.513 -4.915 -3.663) 10.490 3.992 ( -8.591 -4.960 1.030) 9.973 5.420 ( -2.067 -1.193 2.466) 3.432 5.545 ( -2.549 -1.472 -0.956) 3.095 6.152 ( 0.491 0.283 0.486) 0.747 6.439 ( -0.581 -0.336 -0.140) 0.686 6.544 ( 1.026 0.592 -1.061) 1.590 6.787 ( 3.545 2.047 0.566) 4.133 ======================= Grid point 645 (116/144) ======================= q-point: (-0.21 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 0.00e+00 0.00e+00 8.55e-05 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.370 ( -9.926 -5.731 6.438) 13.145 1.546 ( -0.570 -0.329 8.632) 8.657 1.921 ( -0.244 -0.141 -2.283) 2.301 2.350 ( -5.942 -3.431 -4.072) 7.979 2.909 ( -0.161 -0.093 1.692) 1.702 2.992 ( -15.071 -8.701 0.992) 17.430 3.235 ( -2.806 -1.620 -1.465) 3.556 3.374 ( -7.396 -4.270 -2.846) 9.002 3.808 ( -5.552 -3.206 -0.018) 6.411 5.433 ( 3.271 1.889 4.412) 5.808 5.564 ( 3.881 2.240 -2.506) 5.134 6.166 ( 0.659 0.381 0.356) 0.841 6.426 ( -0.543 -0.314 0.106) 0.636 6.533 ( -2.047 -1.182 -0.460) 2.409 6.833 ( 0.379 0.219 0.156) 0.464 ======================= Grid point 646 (117/144) ======================= q-point: (-0.14 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 0.00e+00 0.00e+00 8.55e-05 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.125 ( -10.360 -5.982 6.610) 13.668 1.434 ( -10.206 -5.892 3.552) 12.309 1.931 ( 1.395 0.805 5.533) 5.762 2.218 ( -5.396 -3.115 -3.259) 7.032 2.673 ( -11.399 -6.581 6.692) 14.766 2.910 ( 0.221 0.128 0.928) 0.962 3.135 ( -6.303 -3.639 0.040) 7.278 3.164 ( -8.072 -4.661 -10.128) 13.764 3.761 ( 1.014 0.585 -0.532) 1.286 5.542 ( 5.258 3.036 3.020) 6.781 5.733 ( 10.738 6.200 -0.243) 12.402 6.180 ( 0.561 0.324 0.365) 0.744 6.415 ( -0.309 -0.179 0.255) 0.439 6.448 ( -5.179 -2.990 -0.324) 5.989 6.800 ( -3.448 -1.991 -0.478) 4.010 ======================= Grid point 647 (118/144) ======================= q-point: (-0.07 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 0.00e+00 0.00e+00 8.55e-05 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.922 ( -6.296 -3.635 6.383) 9.675 1.101 ( -15.841 -9.146 2.097) 18.411 1.988 ( 3.204 1.850 6.629) 7.592 2.106 ( -3.959 -2.286 -2.436) 5.180 2.452 ( -7.786 -4.495 20.071) 21.993 2.917 ( 0.313 0.181 0.645) 0.739 2.976 ( -4.889 -2.823 -1.032) 5.739 3.055 ( -2.690 -1.553 -20.324) 20.560 3.822 ( 3.405 1.966 0.001) 3.931 5.666 ( 5.292 3.055 1.267) 6.240 6.039 ( 14.472 8.356 2.601) 16.912 6.190 ( 0.262 0.151 0.565) 0.641 6.305 ( -6.283 -3.627 -1.412) 7.391 6.412 ( -0.020 -0.012 0.084) 0.087 6.661 ( -8.709 -5.028 -0.613) 10.074 ======================= Grid point 649 (119/144) ======================= q-point: ( 0.07 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 0.00e+00 0.00e+00 8.55e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.116 ( 10.100 10.105 4.188) 14.888 1.316 ( 4.034 13.641 3.728) 14.705 1.983 ( 3.276 -3.267 4.930) 6.760 2.181 ( 2.042 6.428 -2.974) 7.371 2.585 ( 3.835 10.049 10.945) 15.345 2.915 ( 0.337 -0.024 0.010) 0.338 3.055 ( 1.257 7.852 0.145) 7.953 3.138 ( 4.339 4.807 -11.007) 12.770 3.771 ( -1.213 -2.106 -0.434) 2.469 5.574 ( -3.032 -5.164 2.513) 6.495 5.799 ( -7.471 -12.182 0.964) 14.323 6.188 ( -0.133 0.009 0.522) 0.539 6.416 ( 2.547 3.566 -0.649) 4.430 6.420 ( 1.529 1.978 -0.304) 2.519 6.773 ( 2.785 4.590 -0.770) 5.424 ======================= Grid point 650 (120/144) ======================= q-point: ( 0.14 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 0.00e+00 0.00e+00 8.55e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.417 ( 9.262 13.216 -0.109) 16.138 1.489 ( 5.867 4.719 5.073) 9.079 2.009 ( 2.981 -4.569 -3.013) 6.232 2.272 ( 1.030 5.737 -3.217) 6.658 2.805 ( 7.752 11.805 8.014) 16.238 2.939 ( 1.573 2.917 -0.562) 3.361 3.161 ( 3.191 4.481 2.226) 5.934 3.281 ( 5.347 5.064 -2.946) 7.932 3.773 ( 2.237 2.048 -0.640) 3.100 5.481 ( -2.148 -3.307 3.693) 5.402 5.590 ( -5.328 -5.830 -1.826) 8.106 6.186 ( -0.574 0.781 0.255) 1.003 6.428 ( -0.011 0.835 0.252) 0.872 6.508 ( 2.246 1.958 -0.416) 3.008 6.831 ( 1.168 -0.141 -0.888) 1.474 ======================= Grid point 651 (121/144) ======================= q-point: ( 0.21 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 0.00e+00 0.00e+00 8.55e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.609 ( 5.191 3.361 -2.845) 6.807 1.706 ( 6.895 11.483 -1.688) 13.500 1.978 ( -0.694 -4.117 -6.932) 8.092 2.354 ( 2.494 5.101 1.159) 5.796 2.945 ( 2.041 2.324 2.403) 3.917 3.063 ( 0.777 5.821 4.896) 7.646 3.310 ( 10.344 6.441 2.147) 12.374 3.385 ( 2.194 1.813 -0.857) 2.973 3.894 ( 6.933 4.720 0.878) 8.433 5.449 ( 0.641 -0.586 1.328) 1.587 5.508 ( 0.046 -0.221 -1.498) 1.515 6.184 ( -0.984 1.551 -0.150) 1.843 6.434 ( -0.571 1.219 0.901) 1.619 6.534 ( 0.009 -0.405 0.146) 0.431 6.813 ( -1.021 -3.437 -0.964) 3.713 ======================= Grid point 652 (122/144) ======================= q-point: ( 0.29 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 0.00e+00 0.00e+00 8.55e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.682 ( 0.648 -1.143 -9.927) 10.014 1.879 ( -1.928 10.893 -7.603) 13.423 1.979 ( 6.093 1.012 -2.029) 6.501 2.469 ( 4.699 5.036 4.829) 8.412 2.997 ( 0.865 2.676 1.987) 3.444 3.042 ( -3.768 -0.349 4.749) 6.072 3.385 ( -1.476 -1.467 0.452) 2.130 3.594 ( 10.879 7.326 0.954) 13.151 4.068 ( 7.550 2.608 1.180) 8.074 5.481 ( 3.179 1.315 -1.284) 3.672 5.601 ( 7.301 4.458 0.114) 8.555 6.183 ( -1.307 2.124 -0.446) 2.534 6.422 ( -1.353 -1.301 1.493) 2.399 6.514 ( -1.772 0.636 0.651) 1.992 6.729 ( -3.385 -5.531 -1.052) 6.569 ======================= Grid point 653 (123/144) ======================= q-point: ( 0.36 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 0.00e+00 0.00e+00 8.55e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.634 ( -3.140 -1.324 -9.383) 9.983 1.890 ( -6.665 9.093 -6.496) 13.011 2.160 ( 8.828 3.322 -4.029) 10.257 2.602 ( 4.974 3.501 6.309) 8.764 2.966 ( -2.617 -0.001 7.959) 8.379 3.036 ( -0.928 3.367 -2.164) 4.109 3.313 ( -4.180 -2.208 -0.895) 4.811 3.810 ( 7.435 3.783 3.301) 8.971 4.184 ( 4.533 -1.156 -1.982) 5.080 5.593 ( 6.731 2.900 -0.790) 7.372 5.817 ( 10.840 5.290 0.064) 12.062 6.181 ( -1.505 2.275 -0.403) 2.758 6.346 ( -2.561 -6.104 1.358) 6.757 6.505 ( -2.151 4.309 1.203) 4.964 6.586 ( -6.074 -6.161 -1.147) 8.728 ======================= Grid point 654 (124/144) ======================= q-point: ( 0.43 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 0.00e+00 0.00e+00 8.55e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.574 ( -3.365 1.093 -6.619) 7.505 1.852 ( -7.407 8.553 -3.958) 11.986 2.281 ( 1.456 0.469 -1.305) 2.011 2.708 ( 4.914 1.013 6.035) 7.848 2.957 ( 0.028 0.196 1.016) 1.036 3.049 ( -0.837 4.988 1.911) 5.407 3.217 ( -4.637 -0.457 -3.058) 5.573 3.940 ( 4.810 0.977 4.920) 6.950 4.204 ( 0.916 -3.510 -5.052) 6.220 5.732 ( 4.716 1.371 -0.209) 4.916 6.054 ( 10.331 2.763 0.478) 10.705 6.170 ( -1.725 0.050 0.235) 1.742 6.248 ( 0.234 -6.084 0.434) 6.104 6.404 ( -7.855 -3.296 -0.695) 8.547 6.516 ( -2.459 5.375 0.687) 5.951 ======================= Grid point 655 (125/144) ======================= q-point: (-0.50 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 0.00e+00 0.00e+00 8.55e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.539 ( -2.929 2.793 -3.563) 5.392 1.815 ( -6.733 8.697 -0.528) 11.011 2.225 ( -5.090 -3.209 3.459) 6.940 2.780 ( 1.939 -0.708 1.104) 2.341 2.930 ( -1.293 -0.846 -0.406) 1.598 3.117 ( -2.526 6.801 1.769) 7.467 3.180 ( 3.188 1.273 -3.399) 4.831 3.984 ( 0.068 -2.584 2.529) 3.616 4.171 ( 0.273 -3.203 -3.646) 4.861 5.724 ( -4.147 -3.599 0.547) 5.518 6.055 ( -7.604 -8.002 0.370) 11.045 6.168 ( 0.206 1.202 0.498) 1.317 6.265 ( 6.619 -2.320 -1.123) 7.103 6.387 ( 5.524 4.702 0.870) 7.306 6.526 ( -2.476 5.216 -0.157) 5.776 ======================= Grid point 656 (126/144) ======================= q-point: (-0.43 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 0.00e+00 0.00e+00 8.55e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.525 ( -2.181 3.078 0.241) 3.780 1.787 ( -6.820 8.606 3.029) 11.391 2.081 ( -5.860 -4.411 2.847) 7.867 2.733 ( -4.638 -3.036 -5.660) 7.922 2.929 ( -0.149 1.818 5.161) 5.474 3.124 ( -0.302 3.419 -3.285) 4.751 3.294 ( 4.809 2.419 0.076) 5.384 3.873 ( -7.170 -5.863 -1.857) 9.447 4.152 ( -0.082 -3.132 0.372) 3.155 5.579 ( -6.199 -4.286 0.502) 7.554 5.809 ( -10.270 -6.923 0.789) 12.410 6.170 ( -1.387 2.384 0.549) 2.813 6.378 ( 6.474 -0.665 -1.575) 6.696 6.508 ( 0.137 2.880 1.122) 3.094 6.577 ( 5.946 3.095 -0.442) 6.718 ======================= Grid point 657 (127/144) ======================= q-point: (-0.36 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 0.00e+00 0.00e+00 8.55e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.523 ( -1.106 2.112 3.916) 4.585 1.733 ( -9.189 7.685 5.890) 13.349 1.962 ( -2.878 -3.084 -1.044) 4.345 2.590 ( -7.313 -3.308 -5.939) 9.984 2.936 ( -1.282 1.964 4.585) 5.150 3.175 ( 2.695 0.936 -4.092) 4.988 3.364 ( 0.622 0.599 1.696) 1.903 3.639 ( -11.355 -6.792 -2.757) 13.516 4.069 ( -5.242 -4.761 1.115) 7.169 5.457 ( -3.729 -1.981 0.908) 4.319 5.598 ( -6.647 -3.681 0.368) 7.608 6.172 ( -1.142 2.416 0.491) 2.717 6.445 ( 1.120 0.282 -0.577) 1.291 6.527 ( 0.780 1.101 -0.571) 1.465 6.712 ( 6.328 0.567 0.392) 6.366 ======================= Grid point 658 (128/144) ======================= q-point: (-0.29 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 0.00e+00 0.00e+00 8.55e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.510 ( -3.788 0.802 5.155) 6.447 1.618 ( -10.161 4.945 7.352) 13.482 1.920 ( 0.022 -0.815 -3.191) 3.293 2.432 ( -6.722 -2.835 -4.895) 8.786 2.927 ( -1.472 1.223 2.782) 3.377 3.172 ( -8.077 -2.913 -3.128) 9.138 3.267 ( -6.185 -2.706 3.366) 7.544 3.435 ( -4.660 -3.822 -3.255) 6.850 3.896 ( -8.008 -3.856 0.683) 8.915 5.413 ( 0.005 0.421 3.320) 3.346 5.527 ( 0.809 -0.612 -1.954) 2.201 6.179 ( -0.699 1.944 0.331) 2.092 6.444 ( -1.179 0.619 0.021) 1.332 6.542 ( 0.048 -0.672 -0.539) 0.863 6.800 ( 3.497 -0.337 0.196) 3.519 ======================= Grid point 659 (129/144) ======================= q-point: (-0.21 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 0.00e+00 0.00e+00 8.55e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.347 ( -14.963 2.924 5.451) 16.192 1.517 ( -5.286 -2.775 5.001) 7.788 1.934 ( 0.625 1.992 0.368) 2.120 2.302 ( -5.888 -1.408 -4.347) 7.453 2.853 ( -14.889 -4.814 4.958) 16.414 2.923 ( -2.437 1.087 0.033) 2.669 3.193 ( -3.660 -2.400 -0.208) 4.381 3.285 ( -8.845 -3.135 -3.989) 10.197 3.771 ( -2.851 -0.682 -0.465) 2.968 5.470 ( 4.757 1.349 4.203) 6.489 5.599 ( 7.384 0.830 -2.137) 7.732 6.185 ( -0.268 0.998 0.290) 1.073 6.428 ( -0.986 0.314 0.216) 1.057 6.507 ( -3.159 -0.940 -0.338) 3.313 6.825 ( -0.353 -0.508 -0.305) 0.690 ======================= Grid point 664 (130/144) ======================= q-point: ( 0.14 0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 0.00e+00 0.00e+00 8.55e-05 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.552 ( 4.356 1.988 2.324) 5.323 1.696 ( 9.703 13.211 1.390) 16.450 1.930 ( 0.783 -2.920 -2.186) 3.730 2.381 ( 0.844 5.679 -4.085) 7.046 2.945 ( 1.646 2.801 3.627) 4.869 3.117 ( 2.596 9.594 0.347) 9.945 3.237 ( 4.115 5.772 2.649) 7.567 3.380 ( 1.215 4.273 -2.212) 4.963 3.855 ( 3.417 5.921 0.498) 6.854 5.429 ( 0.465 -1.246 3.044) 3.322 5.515 ( -1.485 -1.401 -2.277) 3.058 6.205 ( 0.679 0.963 0.129) 1.185 6.451 ( 0.430 1.231 0.349) 1.350 6.531 ( 0.029 0.336 -0.097) 0.351 6.796 ( -1.468 -3.244 -0.446) 3.588 ======================= Grid point 665 (131/144) ======================= q-point: ( 0.21 0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 0.00e+00 0.00e+00 8.55e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.652 ( 4.046 2.029 -5.028) 6.765 1.897 ( 2.258 0.824 -1.816) 3.012 1.992 ( 4.679 10.572 -1.489) 11.657 2.459 ( 2.004 5.509 -0.901) 5.931 3.011 ( 1.781 3.454 5.051) 6.373 3.108 ( -3.753 0.294 -0.181) 3.769 3.378 ( 0.740 -0.607 2.335) 2.523 3.510 ( 8.065 10.166 -1.495) 13.062 3.982 ( 4.890 3.556 1.270) 6.178 5.449 ( 1.752 0.711 -0.353) 1.924 5.545 ( 3.832 3.929 0.043) 5.488 6.225 ( -0.317 2.210 -0.111) 2.235 6.443 ( -2.135 -1.399 0.684) 2.642 6.536 ( 0.310 1.482 0.562) 1.615 6.713 ( -2.324 -6.192 -0.844) 6.667 ======================= Grid point 666 (132/144) ======================= q-point: ( 0.29 0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 0.00e+00 0.00e+00 8.55e-05 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.689 ( -2.091 2.520 -7.046) 7.770 2.008 ( 8.622 1.877 -1.584) 8.965 2.119 ( -3.065 11.612 -5.562) 13.235 2.565 ( 3.725 4.546 2.986) 6.593 3.010 ( -2.583 -1.148 6.765) 7.332 3.101 ( -0.931 5.647 -1.784) 5.995 3.346 ( -1.834 -1.885 0.373) 2.656 3.727 ( 6.841 5.625 1.015) 8.915 4.080 ( 4.788 -1.347 -0.357) 4.987 5.518 ( 4.615 2.455 -0.754) 5.281 5.703 ( 7.979 5.296 0.290) 9.581 6.233 ( -1.389 2.098 -0.290) 2.532 6.350 ( -4.274 -5.119 1.210) 6.777 6.566 ( -0.308 2.466 1.871) 3.111 6.601 ( -2.903 -5.018 -2.071) 6.156 ======================= Grid point 667 (133/144) ======================= q-point: ( 0.36 0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 0.00e+00 0.00e+00 8.55e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.668 ( -3.941 4.694 -4.780) 7.772 2.097 ( -6.555 10.181 -4.253) 12.833 2.220 ( 6.287 2.845 -3.288) 7.644 2.652 ( 2.434 1.994 5.266) 6.134 2.976 ( -1.020 0.795 2.252) 2.597 3.111 ( -2.120 1.766 0.444) 2.795 3.306 ( -3.189 3.340 -0.954) 4.715 3.863 ( 4.839 1.397 3.015) 5.870 4.120 ( 3.377 -4.825 -3.332) 6.766 5.648 ( 6.434 2.609 -0.346) 6.951 5.906 ( 9.600 3.418 0.289) 10.195 6.204 ( -2.135 -5.399 0.463) 5.824 6.211 ( -4.291 -3.377 0.530) 5.486 6.482 ( -4.091 -2.151 -0.103) 4.623 6.608 ( -1.412 5.283 0.044) 5.468 ======================= Grid point 668 (134/144) ======================= q-point: ( 0.43 0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 0.00e+00 0.00e+00 8.55e-05 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.651 ( -4.434 6.408 -3.233) 8.437 2.067 ( -8.672 11.395 -2.020) 14.461 2.269 ( -2.235 -1.645 1.306) 3.067 2.720 ( 3.841 0.659 3.644) 5.335 2.955 ( -2.104 -0.114 -2.045) 2.936 3.122 ( 2.874 1.010 0.346) 3.065 3.288 ( -5.642 7.435 -0.841) 9.371 3.929 ( 2.854 -1.961 3.348) 4.817 4.110 ( 1.854 -5.445 -4.539) 7.327 5.734 ( 0.214 -1.087 0.160) 1.119 6.077 ( 1.259 -4.509 0.729) 4.737 6.099 ( 2.512 -0.869 0.256) 2.670 6.136 ( 2.820 -5.125 -0.149) 5.851 6.429 ( -2.893 4.100 0.384) 5.032 6.626 ( -2.567 5.070 -0.232) 5.687 ======================= Grid point 670 (135/144) ======================= q-point: (-0.50 0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 0.00e+00 0.00e+00 8.55e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.637 ( -4.854 6.702 -1.874) 8.485 2.029 ( -8.094 9.525 1.804) 12.629 2.150 ( -6.973 -2.546 2.576) 7.858 2.752 ( -0.740 -1.648 -2.775) 3.312 2.940 ( 0.410 1.379 2.514) 2.896 3.198 ( 2.074 0.745 -5.085) 5.542 3.265 ( -3.110 6.570 2.601) 7.720 3.902 ( -2.396 -4.797 0.410) 5.378 4.095 ( 2.092 -4.215 -1.968) 5.100 5.640 ( -5.720 -4.091 0.384) 7.043 5.900 ( -7.956 -6.728 0.797) 10.450 6.194 ( 3.063 0.780 0.916) 3.291 6.239 ( 8.430 0.168 -1.530) 8.569 6.463 ( 2.659 2.709 1.493) 4.079 6.620 ( -3.071 3.727 -0.928) 4.918 ======================= Grid point 671 (136/144) ======================= q-point: (-0.43 0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 0.00e+00 0.00e+00 8.55e-05 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.614 ( -4.816 5.500 -0.108) 7.311 1.957 ( -4.877 -0.200 2.827) 5.640 2.032 ( -9.129 6.794 1.595) 11.491 2.666 ( -5.349 -3.733 -5.678) 8.648 2.978 ( 0.589 2.652 5.529) 6.161 3.177 ( -2.715 1.277 -4.235) 5.190 3.332 ( 3.393 1.292 1.243) 3.838 3.757 ( -8.312 -4.909 -1.372) 9.750 4.074 ( -0.549 -4.000 0.127) 4.040 5.508 ( -4.789 -2.402 0.170) 5.360 5.696 ( -8.526 -3.993 0.894) 9.457 6.225 ( -1.005 2.505 0.531) 2.751 6.378 ( 6.297 0.411 -1.344) 6.452 6.543 ( 2.101 0.793 2.575) 3.416 6.614 ( 1.821 0.756 -1.876) 2.721 ======================= Grid point 672 (137/144) ======================= q-point: (-0.36 0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 0.00e+00 0.00e+00 8.55e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.584 ( -3.794 3.658 0.890) 5.345 1.903 ( -1.879 1.401 1.292) 2.676 1.915 ( -11.573 4.691 1.042) 12.531 2.516 ( -6.516 -3.912 -5.288) 9.259 2.986 ( -2.731 2.433 5.022) 6.213 3.166 ( 1.512 -1.898 -3.079) 3.920 3.368 ( -1.179 0.022 2.658) 2.908 3.527 ( -11.831 -3.589 -2.565) 12.626 3.985 ( -5.453 -2.663 1.036) 6.156 5.436 ( -2.080 -0.075 0.735) 2.207 5.547 ( -4.728 -1.379 -0.069) 4.926 6.221 ( -1.681 1.754 0.234) 2.441 6.454 ( 1.850 0.167 -0.346) 1.890 6.537 ( -1.087 0.171 0.457) 1.191 6.707 ( 6.356 -0.502 -0.329) 6.384 ======================= Grid point 680 (138/144) ======================= q-point: ( 0.21 0.21 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 0.00e+00 0.00e+00 8.55e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.714 ( 5.264 4.159 -3.317) 7.484 1.911 ( 1.670 1.947 -0.154) 2.569 2.186 ( 8.011 6.863 0.732) 10.574 2.587 ( 0.259 7.173 -3.450) 7.963 3.018 ( -0.139 -2.205 6.298) 6.674 3.165 ( 0.008 4.618 -3.435) 5.755 3.347 ( -0.648 -1.770 1.302) 2.290 3.699 ( 3.935 7.975 -0.467) 8.905 4.026 ( 0.432 0.700 0.022) 0.823 5.487 ( 2.213 3.230 -0.325) 3.929 5.656 ( 4.092 6.706 0.668) 7.884 6.255 ( 0.310 0.001 0.164) 0.350 6.377 ( -3.718 -4.625 -0.055) 5.935 6.558 ( -0.801 -3.504 2.392) 4.318 6.614 ( -0.280 0.846 -2.212) 2.385 ======================= Grid point 681 (139/144) ======================= q-point: ( 0.29 0.21 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 0.00e+00 0.00e+00 8.55e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.796 ( -2.560 7.918 -2.440) 8.672 2.043 ( 10.283 1.536 -1.396) 10.491 2.305 ( -1.306 5.796 -1.776) 6.202 2.674 ( 0.680 6.728 -0.132) 6.764 2.990 ( -0.139 -0.750 4.310) 4.377 3.155 ( -3.283 -2.009 -2.611) 4.651 3.374 ( 1.139 5.812 0.982) 6.004 3.814 ( 2.975 2.838 1.005) 4.232 4.023 ( 1.419 -3.875 -2.050) 4.607 5.583 ( 4.458 3.950 -0.220) 5.960 5.807 ( 6.063 4.894 0.556) 7.812 6.195 ( -3.705 -6.547 0.685) 7.554 6.251 ( -4.474 -5.047 -0.149) 6.747 6.508 ( -0.546 -0.492 0.697) 1.013 6.664 ( 0.668 4.349 -0.591) 4.440 ======================= Grid point 682 (140/144) ======================= q-point: ( 0.36 0.21 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 0.00e+00 0.00e+00 8.55e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.817 ( -4.873 9.729 -1.368) 10.967 2.224 ( 6.530 2.126 -1.575) 7.046 2.285 ( -5.105 2.043 0.271) 5.505 2.724 ( -1.557 6.170 2.025) 6.678 2.992 ( -1.374 0.578 -1.357) 2.016 3.083 ( 0.480 -2.941 -0.722) 3.066 3.443 ( -2.313 8.007 0.417) 8.345 3.868 ( 2.138 -0.725 1.735) 2.847 4.007 ( 2.576 -5.876 -3.432) 7.276 5.703 ( 3.897 2.910 -0.040) 4.864 5.957 ( 6.950 1.749 0.500) 7.184 6.051 ( -2.070 -7.698 0.710) 8.003 6.119 ( -4.182 -5.837 -0.126) 7.182 6.510 ( -1.539 3.260 0.806) 3.694 6.706 ( -0.988 4.114 -0.598) 4.272 ======================= Grid point 683 (141/144) ======================= q-point: (-0.57 0.21 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 0.00e+00 0.00e+00 8.55e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.821 ( -6.198 9.993 -1.570) 11.864 2.167 ( -6.642 -4.600 3.260) 8.712 2.291 ( -2.586 5.480 -0.608) 6.090 2.764 ( -1.028 4.184 -0.141) 4.311 2.954 ( -1.290 -0.050 -0.100) 1.295 3.119 ( 4.439 -1.023 -2.674) 5.282 3.440 ( -6.254 6.261 0.526) 8.865 3.874 ( 0.521 -2.758 1.538) 3.200 4.002 ( 3.161 -4.744 -3.393) 6.634 5.700 ( -4.684 -1.868 0.230) 5.048 5.954 ( -5.153 -5.088 0.763) 7.282 6.058 ( 8.230 -2.316 0.185) 8.552 6.117 ( 7.003 0.823 -0.112) 7.052 6.507 ( -2.441 3.019 1.063) 4.025 6.708 ( -2.771 2.879 -0.808) 4.077 ======================= Grid point 684 (142/144) ======================= q-point: (-0.50 0.21 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 0.00e+00 0.00e+00 8.55e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.793 ( -7.542 7.521 -1.885) 10.817 2.000 ( -5.308 -5.097 2.068) 7.644 2.272 ( -6.547 6.854 0.741) 9.507 2.722 ( -5.143 -1.580 -3.779) 6.575 2.970 ( 1.650 1.383 4.582) 5.063 3.191 ( 3.978 -1.399 -4.392) 6.089 3.366 ( -6.282 2.916 1.583) 7.105 3.823 ( -3.579 -2.345 0.420) 4.300 4.019 ( 2.613 -2.534 -1.890) 4.102 5.579 ( -5.749 -1.577 0.069) 5.962 5.803 ( -7.331 -2.496 0.864) 7.792 6.197 ( 6.746 -0.148 0.560) 6.771 6.257 ( 7.749 0.708 -0.727) 7.816 6.499 ( 0.092 1.002 1.389) 1.715 6.669 ( -3.811 1.092 -0.998) 4.088 ======================= Grid point 695 (143/144) ======================= q-point: ( 0.29 0.29 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 0.00e+00 0.00e+00 8.55e-05 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.984 ( 1.763 9.008 -0.116) 9.180 2.072 ( 6.746 2.317 0.465) 7.148 2.343 ( -1.277 -1.646 0.621) 2.174 2.821 ( 1.816 6.745 -2.060) 7.283 2.972 ( 2.436 -1.318 3.441) 4.417 3.082 ( -4.375 -3.446 -4.464) 7.137 3.507 ( 3.291 5.678 0.720) 6.602 3.845 ( 0.371 0.601 0.885) 1.133 3.945 ( -2.003 -3.378 -2.906) 4.885 5.679 ( 3.286 5.495 0.070) 6.403 5.901 ( 2.726 4.497 0.685) 5.303 6.034 ( -5.143 -8.493 0.405) 9.937 6.126 ( -3.603 -6.274 -0.073) 7.235 6.540 ( 1.385 2.192 1.162) 2.841 6.737 ( 1.418 2.639 -0.903) 3.129 ======================= Grid point 696 (144/144) ======================= q-point: ( 0.36 0.29 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 0.00e+00 0.00e+00 8.55e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.038 ( -5.572 11.457 0.301) 12.744 2.217 ( -3.750 -5.059 1.690) 6.521 2.253 ( 6.410 -2.051 0.752) 6.772 2.882 ( -3.070 7.739 -0.491) 8.340 2.982 ( -2.938 -1.709 -2.187) 4.041 3.029 ( 4.236 -2.429 -1.572) 5.130 3.568 ( -2.040 3.560 0.403) 4.123 3.853 ( -0.129 -0.042 0.093) 0.164 3.904 ( 2.305 -3.748 -2.371) 4.998 5.769 ( -2.099 3.483 0.140) 4.069 5.909 ( 3.411 -5.661 0.280) 6.615 5.977 ( -0.269 0.238 0.544) 0.652 6.031 ( 1.324 -2.173 0.194) 2.552 6.565 ( -0.951 1.600 1.280) 2.259 6.764 ( -0.846 1.512 -1.013) 2.007 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/20580 10.0 1485.657 1485.657 777.174 0.000 0.000 -0.000 3/20580 20.0 232.144 232.144 163.703 0.000 0.000 -0.000 3/20580 30.0 95.143 95.143 65.064 0.000 0.000 -0.000 3/20580 40.0 57.630 57.630 38.629 0.000 0.000 0.000 3/20580 50.0 40.645 40.645 26.814 0.000 0.000 0.000 3/20580 60.0 31.133 31.133 20.264 0.000 0.000 0.000 3/20580 70.0 25.159 25.159 16.197 0.000 0.000 0.000 3/20580 80.0 21.105 21.105 13.466 0.000 0.000 0.000 3/20580 90.0 18.190 18.190 11.522 0.000 0.000 0.000 3/20580 100.0 15.998 15.998 10.074 0.000 0.000 0.000 3/20580 110.0 14.292 14.292 8.956 0.000 0.000 0.000 3/20580 120.0 12.926 12.926 8.067 0.000 0.000 0.000 3/20580 130.0 11.806 11.806 7.344 0.000 0.000 0.000 3/20580 140.0 10.871 10.871 6.743 0.000 0.000 0.000 3/20580 150.0 10.078 10.078 6.236 0.000 0.000 0.000 3/20580 160.0 9.396 9.396 5.802 0.000 0.000 0.000 3/20580 170.0 8.803 8.803 5.426 0.000 0.000 0.000 3/20580 180.0 8.283 8.283 5.098 0.000 0.000 0.000 3/20580 190.0 7.822 7.822 4.808 0.000 0.000 0.000 3/20580 200.0 7.412 7.412 4.550 0.000 0.000 0.000 3/20580 210.0 7.043 7.043 4.319 0.000 0.000 0.000 3/20580 220.0 6.710 6.710 4.111 0.000 0.000 0.000 3/20580 230.0 6.407 6.407 3.923 0.000 0.000 0.000 3/20580 240.0 6.132 6.132 3.751 0.000 0.000 0.000 3/20580 250.0 5.879 5.879 3.594 0.000 0.000 0.000 3/20580 260.0 5.647 5.647 3.450 0.000 0.000 0.000 3/20580 270.0 5.433 5.433 3.318 0.000 0.000 0.000 3/20580 280.0 5.234 5.234 3.195 0.000 0.000 0.000 3/20580 290.0 5.050 5.050 3.081 0.000 0.000 0.000 3/20580 300.0 4.879 4.879 2.976 0.000 0.000 0.000 3/20580 310.0 4.719 4.719 2.877 0.000 0.000 0.000 3/20580 320.0 4.569 4.569 2.785 0.000 0.000 0.000 3/20580 330.0 4.429 4.429 2.698 0.000 0.000 0.000 3/20580 340.0 4.297 4.297 2.617 0.000 0.000 0.000 3/20580 350.0 4.172 4.172 2.541 0.000 0.000 0.000 3/20580 360.0 4.055 4.055 2.469 0.000 0.000 0.000 3/20580 370.0 3.944 3.944 2.401 0.000 0.000 0.000 3/20580 380.0 3.840 3.840 2.336 0.000 0.000 0.000 3/20580 390.0 3.740 3.740 2.276 0.000 0.000 0.000 3/20580 400.0 3.646 3.646 2.218 0.000 0.000 0.000 3/20580 410.0 3.556 3.556 2.163 0.000 0.000 0.000 3/20580 420.0 3.471 3.471 2.111 0.000 0.000 0.000 3/20580 430.0 3.390 3.390 2.061 0.000 0.000 0.000 3/20580 440.0 3.312 3.312 2.014 0.000 0.000 0.000 3/20580 450.0 3.238 3.238 1.968 0.000 0.000 0.000 3/20580 460.0 3.168 3.168 1.925 0.000 0.000 0.000 3/20580 470.0 3.100 3.100 1.884 0.000 0.000 0.000 3/20580 480.0 3.035 3.035 1.844 0.000 0.000 0.000 3/20580 490.0 2.973 2.973 1.806 0.000 0.000 0.000 3/20580 500.0 2.913 2.913 1.770 0.000 0.000 0.000 3/20580 510.0 2.856 2.856 1.735 0.000 0.000 0.000 3/20580 520.0 2.801 2.801 1.701 0.000 0.000 0.000 3/20580 530.0 2.748 2.748 1.669 0.000 0.000 0.000 3/20580 540.0 2.697 2.697 1.638 0.000 0.000 0.000 3/20580 550.0 2.648 2.648 1.608 0.000 0.000 0.000 3/20580 560.0 2.600 2.600 1.579 0.000 0.000 0.000 3/20580 570.0 2.555 2.555 1.551 0.000 0.000 0.000 3/20580 580.0 2.510 2.510 1.524 0.000 0.000 0.000 3/20580 590.0 2.468 2.468 1.498 0.000 0.000 0.000 3/20580 600.0 2.427 2.427 1.473 0.000 0.000 0.000 3/20580 610.0 2.387 2.387 1.449 0.000 0.000 0.000 3/20580 620.0 2.348 2.348 1.425 0.000 0.000 0.000 3/20580 630.0 2.311 2.311 1.402 0.000 0.000 0.000 3/20580 640.0 2.275 2.275 1.380 0.000 0.000 0.000 3/20580 650.0 2.240 2.240 1.359 0.000 0.000 0.000 3/20580 660.0 2.206 2.206 1.338 0.000 0.000 0.000 3/20580 670.0 2.173 2.173 1.318 0.000 0.000 0.000 3/20580 680.0 2.141 2.141 1.299 0.000 0.000 0.000 3/20580 690.0 2.110 2.110 1.280 0.000 0.000 0.000 3/20580 700.0 2.080 2.080 1.262 0.000 0.000 0.000 3/20580 710.0 2.050 2.050 1.244 0.000 0.000 0.000 3/20580 720.0 2.022 2.022 1.227 0.000 0.000 0.000 3/20580 730.0 1.994 1.994 1.210 0.000 0.000 0.000 3/20580 740.0 1.967 1.967 1.193 0.000 0.000 0.000 3/20580 750.0 1.941 1.941 1.177 0.000 0.000 0.000 3/20580 760.0 1.916 1.916 1.162 0.000 0.000 0.000 3/20580 770.0 1.891 1.891 1.147 0.000 0.000 0.000 3/20580 780.0 1.866 1.866 1.132 0.000 0.000 0.000 3/20580 790.0 1.843 1.843 1.118 0.000 0.000 0.000 3/20580 800.0 1.820 1.820 1.104 0.000 0.000 0.000 3/20580 810.0 1.797 1.797 1.090 0.000 0.000 0.000 3/20580 820.0 1.775 1.775 1.077 0.000 0.000 0.000 3/20580 830.0 1.754 1.754 1.064 0.000 0.000 0.000 3/20580 840.0 1.733 1.733 1.051 0.000 0.000 0.000 3/20580 850.0 1.713 1.713 1.039 0.000 0.000 0.000 3/20580 860.0 1.693 1.693 1.026 0.000 0.000 0.000 3/20580 870.0 1.673 1.673 1.015 0.000 0.000 0.000 3/20580 880.0 1.654 1.654 1.003 0.000 0.000 0.000 3/20580 890.0 1.636 1.636 0.992 0.000 0.000 0.000 3/20580 900.0 1.618 1.618 0.981 0.000 0.000 0.000 3/20580 910.0 1.600 1.600 0.970 0.000 0.000 0.000 3/20580 920.0 1.583 1.583 0.959 0.000 0.000 0.000 3/20580 930.0 1.566 1.566 0.949 0.000 0.000 0.000 3/20580 940.0 1.549 1.549 0.939 0.000 0.000 0.000 3/20580 950.0 1.533 1.533 0.929 0.000 0.000 0.000 3/20580 960.0 1.517 1.517 0.919 0.000 0.000 0.000 3/20580 970.0 1.501 1.501 0.910 0.000 0.000 0.000 3/20580 980.0 1.486 1.486 0.901 0.000 0.000 0.000 3/20580 990.0 1.471 1.471 0.892 0.000 0.000 0.000 3/20580 1000.0 1.456 1.456 0.883 0.000 0.000 0.000 3/20580 Thermal conductivity related properties were written into "kappa-m14147.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:40:36]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|